N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 714303
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2c[nH]c(=O)c3c2cccc3)CCC1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)11-12-24-14(7-8-18(24)25)9-10-21-20(27)17-13-22-19(26)16-6-4-3-5-15(16)17/h3-6,13-14H,7-12H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: ACQLTILIHYSRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.589605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0113292
• LogD (pH = 7.4): -1.2559673
• Log P: -0.15703647
• 摩尔折射率: 103.8942 cm^3
• 极化性: 39.423256 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.99
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7