1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C16H22ClN3O2
PTK: 323.818
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H22ClN3O2
Phân tử khối
323.818
Monoisotopic mass
323.14005467
InChI
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChI Key
InChIKey=OTYYXGRJXJFTCD-KGLIPLIRSA-N
IUPAC Name
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES
[H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=CC(Cl)=C1
Độ hòa tan
4.46e-01 g/l
logP
1.43
logS
-2.9
pKa (strongest acidic)
14.62
pKa (Strongest Basic)
8.14
PSA
75.43 Å2
Refractivity
86.14 m3·mol-1
Polarizability
33.68 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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