N,3,5,7-tetramethyl-N-(1-methylpyrrolidin-3-yl)-1H-indole-2-carboxamide

• ChemBase编号: 792270
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C18H25N3O/c1-11-8-12(2)16-15(9-11)13(3)17(19-16)18(22)21(5)14-6-7-20(4)10-14/h8-9,14,19H,6-7,10H2,1-5H3
• InChIKey: JRLUQRPWACECHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055368
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13013184
• LogD (pH = 7.4): 1.9039562
• Log P: 2.797112
• 摩尔折射率: 91.6031 cm^3
• 极化性: 35.536667 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2