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

• ChemBase编号: 336126
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(Cl)cc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClN3O5/c1-33-21-15-22(30)28-14-13-27(16-17-6-8-18(26)9-7-17)12-10-19(28)23(21)24(31)29-11-4-3-5-20(29)25(32)34-2/h6-9,15,20H,3-5,10-14,16H2,1-2H3
• InChIKey: PCPULXZCQCKUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(4-chlorophenyl)methyl]-9-methoxy-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-{3-[(4-chlorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(4-chlorobenzyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50690824
• LogD (pH = 7.4): 1.7054873
• Log P: 1.7968768
• 摩尔折射率: 131.3447 cm^3
• 极化性: 49.96259 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: 3.15
• LOG S: -3.46
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4