2,7,8-trimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 333968
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2C(F)(F)F)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H19F3N2O/c1-10-6-7-13-14(9-11(2)22-16(13)12(10)3)17(24)23-8-4-5-15(23)18(19,20)21/h6-7,9,15H,4-5,8H2,1-3H3
• InChIKey: KXTYXUAVFSQSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,7,8-trimethyl-4-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9989805
• LogD (pH = 7.4): 4.0076547
• Log P: 4.0077667
• 摩尔折射率: 86.1863 cm^3
• 极化性: 32.700356 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2