methyl 7-oxo-9-(pyridin-2-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: 671278
• 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)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C25H29N3O5/c1-32-24(31)22-19-7-11-27(23(30)18-15-25(18)8-3-4-9-25)12-13-28(19)21(29)14-20(22)33-16-17-6-2-5-10-26-17/h2,5-6,10,14,18H,3-4,7-9,11-13,15-16H2,1H3
• InChIKey: LGOHQTOEJVTCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-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-2-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-(2-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): 1.1205413
• LogD (pH = 7.4): 1.1283178
• Log P: 1.1284178
• 摩尔折射率: 122.3672 cm^3
• 极化性: 46.77483 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: -4.26
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5