N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,3,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 318924
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCCC1N(C(=O)CC1)CCN(C)C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2c(C)c3c(n2C)c(C)ccc3)CCC1=O)C
• InChI: InChI=1S/C22H32N4O2/c1-15-7-6-8-18-16(2)21(25(5)20(15)18)22(28)23-12-11-17-9-10-19(27)26(17)14-13-24(3)4/h6-8,17H,9-14H2,1-5H3,(H,23,28)
• InChIKey: AZPLBGBJOZXQQV-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)-1,3,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,3,7-trimethylindole-2-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1,3,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.715212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9265464
• LogD (pH = 7.4): 0.8288367
• Log P: 1.9277573
• 摩尔折射率: 113.7165 cm^3
• 极化性: 44.08656 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: 1.52
• LOG S: -3.3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7