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

• ChemBase编号: 606668
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(CC(C)C)cc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C28H37N3O5/c1-19(2)13-20-5-7-21(8-6-20)17-30-10-9-23-27(28(34)35-4)24(15-26(33)31(23)12-11-30)36-18-22-14-25(32)29(3)16-22/h5-8,15,19,22H,9-14,16-18H2,1-4H3
• InChIKey: AWHIOMCMGNVPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-isobutylbenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): -0.17501342
• LogD (pH = 7.4): 1.5472814
• Log P: 2.0675228
• 摩尔折射率: 140.939 cm^3
• 极化性: 53.503918 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.77
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7