methyl 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 654064
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)Cn1ccc2c(c1=O)cc(cc2)C(=O)OC
• InChI: InChI=1S/C18H22N2O3/c1-3-19-8-6-13(11-19)12-20-9-7-14-4-5-15(18(22)23-2)10-16(14)17(20)21/h4-5,7,9-10,13H,3,6,8,11-12H2,1-2H3
• InChIKey: HKXXTWJMHGRROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3012972
• LogD (pH = 7.4): 0.18076508
• Log P: 1.9925857
• 摩尔折射率: 90.6757 cm^3
• 极化性: 34.053623 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.86
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5