methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 505702
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N2CCCC2)cc1)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H32N4O4/c1-35-28(34)27-24-11-15-30(19-21-7-9-23(10-8-21)31-13-4-5-14-31)16-17-32(24)26(33)18-25(27)36-20-22-6-2-3-12-29-22/h2-3,6-10,12,18H,4-5,11,13-17,19-20H2,1H3
• InChIKey: MHVNTLKXEWCCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-[4-(1-pyrrolidinyl)benzyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.040505473
• LogD (pH = 7.4): 1.802816
• Log P: 2.3475642
• 摩尔折射率: 140.8555 cm^3
• 极化性: 52.989017 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.34
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7