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

• ChemBase编号: 349080
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ccc2c(c1=O)cc(cc2)C(=O)OC
• InChI: InChI=1S/C18H22N2O3/c1-3-19-9-4-5-15(19)12-20-10-8-13-6-7-14(18(22)23-2)11-16(13)17(20)21/h6-8,10-11,15H,3-5,9,12H2,1-2H3
• InChIKey: YNNBXSBGMJGQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-ethylpyrrolidin-2-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): -0.488695
• LogD (pH = 7.4): 1.2613404
• Log P: 2.3923998
• 摩尔折射率: 90.3367 cm^3
• 极化性: 34.053616 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