methyl 1-{9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 480003
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C28H37N3O5/c1-18-14-20(3)21(15-19(18)2)17-29-11-9-22-26(24(35-4)16-25(32)30(22)13-12-29)27(33)31-10-7-6-8-23(31)28(34)36-5/h14-16,23H,6-13,17H2,1-5H3
• InChIKey: FHTYFTMYGWLVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{9-methoxy-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-7-oxo-3-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3493705
• LogD (pH = 7.4): 2.1017156
• Log P: 2.7330964
• 摩尔折射率: 141.6635 cm^3
• 极化性: 53.352276 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4