methyl 7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 537295
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H27N3O5/c1-34-27(33)25-22-10-12-29(26(32)21-15-20(21)18-7-3-2-4-8-18)13-14-30(22)24(31)16-23(25)35-17-19-9-5-6-11-28-19/h2-9,11,16,20-21H,10,12-15,17H2,1H3/t20-,21+/m0/s1
• InChIKey: OFUVSYAULWLTTA-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5288888
• LogD (pH = 7.4): 1.5366633
• Log P: 1.5367633
• 摩尔折射率: 130.5873 cm^3
• 极化性: 49.708443 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.08
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6