Tìm theo
N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide
Thuốc Gốc
Small Molecule
CTHH: C19H26N4O3
PTK: 358.4347
N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide is a solid. This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. It is known to target cathepsin K.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H26N4O3
Phân tử khối
358.4347
Monoisotopic mass
358.200490718
InChI
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChI Key
InChIKey=IMTUSTXBVIALBC-SJORKVTESA-N
IUPAC Name
benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate
SMILES
[H][C@@](CC(C)C)(NC(=O)OCC1=CC=CC=C1)C(=O)N[C@]1([H])CCN(C1)C#N
Độ hòa tan
1.37e-01 g/l
logP
2.2
logS
-3.4
pKa (strongest acidic)
12.87
pKa (Strongest Basic)
-3.1
PSA
94.46 Å2
Refractivity
98.11 m3·mol-1
Polarizability
38.54 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03456
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5288988
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504451
ChemSpider
http://www.chemspider.com/Chemical-Structure.4451045.html
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