methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 366134
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H29N3O7/c1-32-25(31)23-18-7-9-26(15-17-4-2-5-19-24(17)35-16-34-19)10-11-28(18)22(30)14-20(23)33-13-12-27-8-3-6-21(27)29/h2,4-5,14H,3,6-13,15-16H2,1H3
• InChIKey: KIYIMQDLDCGAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1923035
• LogD (pH = 7.4): 0.18837914
• Log P: 0.34122553
• 摩尔折射率: 127.9049 cm^3
• 极化性: 48.753586 Å^3
• 极化表面积: 97.85 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: 8
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.18
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 7