Tìm theo
INHIBITOR Q8467 OF DUPONT MERCK
Thuốc Gốc
Small Molecule
CTHH: C34H36N4O4S
PTK: 596.739
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H36N4O4S
Phân tử khối
596.739
Monoisotopic mass
596.24572635
InChI
InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
InChI Key
InChIKey=HFLCERPZYCWLSZ-VKONIRKNSA-N
IUPAC Name
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
Traditional IUPAC Name
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1
Độ hòa tan
2.81e-03 g/l
logP
5.18
logS
-5.3
pKa (strongest acidic)
9.46
pKa (Strongest Basic)
0.014
PSA
106 Å2
Refractivity
167.53 m3·mol-1
Polarizability
63.47 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
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