methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-{spiro[2.4]heptane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 411252
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C3(C1)CCCC3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C25H29N3O5/c1-32-24(31)22-19-6-10-27(23(30)18-14-25(18)7-2-3-8-25)11-12-28(19)21(29)13-20(22)33-16-17-5-4-9-26-15-17/h4-5,9,13,15,18H,2-3,6-8,10-12,14,16H2,1H3
• InChIKey: HNZXMOLESTYOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-{spiro[2.4]heptane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-{spiro[2.4]heptane-1-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-pyridinylmethoxy)-3-(spiro[2.4]hept-1-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98720604
• LogD (pH = 7.4): 1.0461267
• Log P: 1.046946
• 摩尔折射率: 122.8894 cm^3
• 极化性: 46.773724 Å^3
• 极化表面积: 89.04 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: 1.35
• LOG S: -3.83
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5