SD146
Thuốc Gốc
Small Molecule
CAS: 183854-21-9
CTHH: C49H42N8O5
PTK: 822.9084
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C49H42N8O5
Phân tử khối
822.9084
Monoisotopic mass
822.327816494
IUPAC Name
N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide
Traditional IUPAC Name
N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)Nc2nc3ccccc3n2)C(=O)N(CC2=CC=CC(=C2)C(=O)Nc2nc3ccccc3n2)[C@H]1CC1=CC=CC=C1
Độ hòa tan
5.38e-03 g/l
logP
8.25
logS
-5.2
pKa (strongest acidic)
9.14
pKa (Strongest Basic)
-1.4
PSA
173.77 Å2
Refractivity
237 m3·mol-1
Polarizability
87.1 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
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