methyl 1-{3-[(3,5-difluorophenyl)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: 400348
• 分子式: C25H29F2N3O5
• 平均质量: 489.5116664
• 单一同位素质量: 489.20752748
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(cc(c1)F)F)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H29F2N3O5/c1-34-21-14-22(31)29-10-9-28(15-16-11-17(26)13-18(27)12-16)8-6-19(29)23(21)24(32)30-7-4-3-5-20(30)25(33)35-2/h11-14,20H,3-10,15H2,1-2H3
• InChIKey: MENUTKWMQDVBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-(3,5-difluorobenzyl)-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): 0.58402354
• LogD (pH = 7.4): 1.4422982
• Log P: 1.4782361
• 摩尔折射率: 126.9727 cm^3
• 极化性: 47.512577 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: 2.73
• LOG S: -3.52
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4