N,3,5,7-tetramethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 728986
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O/c1-16-12-17(2)22-21(13-16)18(3)23(25-22)24(28)26(4)14-19-10-11-27(15-19)20-8-6-5-7-9-20/h5-9,12-13,19,25H,10-11,14-15H2,1-4H3
• InChIKey: OLLPJRRONFSFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.654267
• LogD (pH = 7.4): 4.8035035
• Log P: 4.805781
• 摩尔折射率: 117.0852 cm^3
• 极化性: 44.76797 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.65
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4