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

• ChemBase编号: 367577
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OC)ccc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O6/c1-33-19-8-6-7-18(15-19)17-27-12-10-20-24(22(34-2)16-23(30)28(20)14-13-27)25(31)29-11-5-4-9-21(29)26(32)35-3/h6-8,15-16,21H,4-5,9-14,17H2,1-3H3
• InChIKey: OXAARPJCDPIVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-3-[(3-methoxyphenyl)methyl]-7-oxo-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-3-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-3-(3-methoxybenzyl)-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.70446104
• LogD (pH = 7.4): 0.8072176
• Log P: 1.0351609
• 摩尔折射率: 133.0031 cm^3
• 极化性: 50.60024 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.32
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4