(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine

• ChemBase编号: 412023
• 分子式: C17H25F3N2
• 平均质量: 314.3890096
• 单一同位素质量: 314.19698347
• SMILES: [C@@H]1([C@@H](CN(C1)CCCC(F)(F)F)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)CCCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2/c1-13-5-7-14(8-6-13)15-11-22(12-16(15)21(2)3)10-4-9-17(18,19)20/h5-8,15-16H,4,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ILRYOMIQBKVRCP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.23313947
• LogD (pH = 7.4): 1.7273263
• Log P: 3.7976253
• 摩尔折射率: 84.7833 cm^3
• 极化性: 31.869171 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.18
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6