methyl 7-oxo-9-(3-phenylpropoxy)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 448892
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCCc1ccccc1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C28H36N2O5/c1-27(2)24(28(27,3)4)25(32)29-14-13-20-23(26(33)34-5)21(18-22(31)30(20)16-15-29)35-17-9-12-19-10-7-6-8-11-19/h6-8,10-11,18,24H,9,12-17H2,1-5H3
• InChIKey: BCDRGPUHRVABSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1595008
• LogD (pH = 7.4): 3.159503
• Log P: 3.1595032
• 摩尔折射率: 136.0262 cm^3
• 极化性: 51.98035 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.58
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7