1,3,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 319478
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCC1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C18H25N3O/c1-12-6-5-7-15-13(2)17(21(4)16(12)15)18(22)19-10-14-8-9-20(3)11-14/h5-7,14H,8-11H2,1-4H3,(H,19,22)
• InChIKey: PYELIJCYTNDTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.711535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.85264605
• LogD (pH = 7.4): 0.68428814
• Log P: 2.4012392
• 摩尔折射率: 91.5455 cm^3
• 极化性: 35.534454 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.24
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3