Tìm theo
N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzam
Thuốc Gốc
Small Molecule
CTHH: C23H28ClN3O4S
PTK: 478.004
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H28ClN3O4S
Phân tử khối
478.004
Monoisotopic mass
477.148904796
InChI
InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChI Key
InChIKey=QRGBOABBMKYMLG-UXHICEINSA-N
IUPAC Name
N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide
Traditional IUPAC Name
N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide
SMILES
[H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC(=C1)S(C)(=O)=O)CC1=CC(Cl)=CC=C1
Độ hòa tan
1.05e-02 g/l
logP
1.59
logS
-4.7
pKa (strongest acidic)
14.03
pKa (Strongest Basic)
8.92
PSA
109.57 Å2
Refractivity
125.44 m3·mol-1
Polarizability
49.35 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08429
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=42608447
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444900
ChemSpider
http://www.chemspider.com/Chemical-Structure.24629791.html
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