(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-P
Thuốc Gốc
Small Molecule
CTHH: C33H38N4O3
PTK: 538.6798
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H38N4O3
Phân tử khối
538.6798
Monoisotopic mass
538.294391102
InChI
InChI=1S/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
InChI Key
InChIKey=CMHVLIQQGTVPBK-KYJUHHDHSA-N
IUPAC Name
(2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(naphthalen-2-yl)propanamide
Traditional IUPAC Name
(2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(naphthalen-2-yl)propanamide
SMILES
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CNC3=CC=CC=C3C2)[C@@H](CC(C)C)C1=O
Độ hòa tan
4.22e-03 g/l
logP
3.83
logS
-5.1
pKa (strongest acidic)
15.72
pKa (Strongest Basic)
0.48
PSA
81.75 Å2
Refractivity
158.68 m3·mol-1
Polarizability
60.06 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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