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

• ChemBase编号: 382126
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CCCc1ccccc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H35N3O5/c1-34-23-19-24(31)29-18-17-28(14-8-11-20-9-4-3-5-10-20)16-13-21(29)25(23)26(32)30-15-7-6-12-22(30)27(33)35-2/h3-5,9-10,19,22H,6-8,11-18H2,1-2H3
• InChIKey: KQTNIERHJILURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[9-methoxy-7-oxo-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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): -0.36994478
• LogD (pH = 7.4): 1.3652188
• Log P: 1.926062
• 摩尔折射率: 135.8959 cm^3
• 极化性: 51.67026 Å^3
• 极化表面积: 79.39 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: 3.02
• LOG S: -3.65
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6