9-methoxy-N-methyl-7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 515280
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-28(16-18-9-13-35-17-18)27(33)25-22-8-10-29(11-12-30(22)24(31)15-23(25)34-2)26(32)21-14-20(21)19-6-4-3-5-7-19/h3-7,9,13,15,17,20-21H,8,10-12,14,16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: XRHWLPRSAQBHDY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7145861
• LogD (pH = 7.4): 1.7145879
• Log P: 1.7145879
• 摩尔折射率: 137.2187 cm^3
• 极化性: 51.546097 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.65
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5