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

• ChemBase编号: 603608
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2cc3c(n2C)cccc3Cl)CCC1=O)C
• InChI: InChI=1S/C20H27ClN4O2/c1-23(2)11-12-25-14(7-8-19(25)26)9-10-22-20(27)18-13-15-16(21)5-4-6-17(15)24(18)3/h4-6,13-14H,7-12H2,1-3H3,(H,22,27)
• InChIKey: HDMNBZFZPMBBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methylindole-2-carboxamide
• 别名: 4-chloro-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.875433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3493444
• LogD (pH = 7.4): 0.40603855
• Log P: 1.5049592
• 摩尔折射率: 108.4389 cm^3
• 极化性: 42.4277 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: 1.2
• LOG S: -3.08
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7