methyl 1-oxo-2-(pyrrolidin-3-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 608558
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC1CNCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1CNCC1
• InChI: InChI=1S/C16H18N2O3/c1-21-16(20)13-3-2-12-5-7-18(15(19)14(12)8-13)10-11-4-6-17-9-11/h2-3,5,7-8,11,17H,4,6,9-10H2,1H3
• InChIKey: LKXPHADBBCRJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-(pyrrolidin-3-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-(pyrrolidin-3-ylmethyl)isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-(pyrrolidin-3-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9876145
• LogD (pH = 7.4): -1.8729138
• Log P: 1.2527298
• 摩尔折射率: 80.6324 cm^3
• 极化性: 30.375753 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.71
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4