methyl 7-oxo-9-(3-phenylpropoxy)-3-{spiro[2.5]octane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 381651
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C3(C1)CCCCC3)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C29H36N2O5/c1-35-28(34)26-23-12-15-30(27(33)22-20-29(22)13-6-3-7-14-29)16-17-31(23)25(32)19-24(26)36-18-8-11-21-9-4-2-5-10-21/h2,4-5,9-10,19,22H,3,6-8,11-18,20H2,1H3
• InChIKey: CGOWDOFXYBTQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-{spiro[2.5]octane-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-(3-phenylpropoxy)-3-{spiro[2.5]octane-1-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(spiro[2.5]oct-1-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -5.65
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.12

JChem

• 摩尔折射率: 139.0033 cm^3
• 极化性: 53.09484 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4424148
• LogD (pH = 7.4): 3.442417
• Log P: 3.442417