N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 636438
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2cc3c(n2C)ccc(c3)C)CCC1=O)C
• InChI: InChI=1S/C21H30N4O2/c1-15-5-7-18-16(13-15)14-19(24(18)4)21(27)22-10-9-17-6-8-20(26)25(17)12-11-23(2)3/h5,7,13-14,17H,6,8-12H2,1-4H3,(H,22,27)
• InChIKey: MIKRWMXXFHEURU-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)-1,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,5-dimethylindole-2-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.961812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4399678
• LogD (pH = 7.4): 0.31541526
• Log P: 1.4143358
• 摩尔折射率: 108.6753 cm^3
• 极化性: 42.319775 Å^3
• 极化表面积: 57.58 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7