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

• ChemBase编号: 557015
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CCC)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: CCCN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCCC1C(=O)OC)OC
• InChI: InChI=1S/C21H31N3O5/c1-4-9-22-11-8-15-19(17(28-2)14-18(25)23(15)13-12-22)20(26)24-10-6-5-7-16(24)21(27)29-3/h14,16H,4-13H2,1-3H3
• InChIKey: RNIOYMHSZOTIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-7-oxo-3-propyl-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-propyl-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-propyl-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): -1.627852
• LogD (pH = 7.4): 0.0027668066
• Log P: 0.3476894
• 摩尔折射率: 111.1999 cm^3
• 极化性: 42.185444 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: 1.75
• LOG S: -1.65
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2