Tìm theo
N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline
Các tên gọi khác (1) :
  • N-(3-Propylcarbamoyloxirane-2-carbonyl)-isoleucyl-proline
neuroprotective agents, cysteine proteinase inhibitors
Thuốc Gốc
Small Molecule
CAS: 134448-10-5
CTHH: C18H31N3O6
PTK: 385.4552
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H31N3O6
Phân tử khối
385.4552
Monoisotopic mass
385.221285739
InChI
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChI Key
InChIKey=UDNIFTKCMDIXFC-ABHRYQDASA-N
IUPAC Name
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
Traditional IUPAC Name
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES
[H][C@](O)(CC(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(O)=O)[C@@]([H])(C)CC)C(=O)NCCC
Độ hòa tan
8.23e+00 g/l
logP
-0.29
logS
-1.7
pKa (strongest acidic)
3.86
pKa (Strongest Basic)
-2.3
PSA
136.04 Å2
Refractivity
96.75 m3·mol-1
Polarizability
40.28 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02855
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5287408
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507264
ChemSpider
http://www.chemspider.com/Chemical-Structure.4449798.html
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