3,4,7-trimethyl-2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 496857
• 分子式: C17H19F3N2O
• 平均质量: 324.3407696
• 单一同位素质量: 324.1449479
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H19F3N2O/c1-9-6-7-10(2)14-13(9)11(3)15(21-14)16(23)22-8-4-5-12(22)17(18,19)20/h6-7,12,21H,4-5,8H2,1-3H3
• InChIKey: GSJLGDPAWYWBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.183391
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.250926
• LogD (pH = 7.4): 4.250926
• Log P: 4.2509265
• 摩尔折射率: 83.6787 cm^3
• 极化性: 31.305527 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.53
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2