N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 440772
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC1CCNC(=O)c1c2ccn(c2ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2cccc3c2ccn3C)CCC1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)13-14-24-15(7-8-19(24)25)9-11-21-20(26)17-5-4-6-18-16(17)10-12-23(18)3/h4-6,10,12,15H,7-9,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: OBSWTTKJIJPBHF-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-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methylindole-4-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methyl-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.332813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8733903
• LogD (pH = 7.4): -0.11800724
• Log P: 0.9809134
• 摩尔折射率: 103.7566 cm^3
• 极化性: 40.553066 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: 0.97
• LOG S: -2.63
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7