(3R,4S)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 766252
• 分子式: C14H18F3N3
• 平均质量: 285.3080296
• 单一同位素质量: 285.14528225
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H18F3N3/c1-8-4-10(14(15,16)17)5-13(19-8)20-6-11(9-2-3-9)12(18)7-20/h4-5,9,11-12H,2-3,6-7,18H2,1H3/t11-,12+/m1/s1
• InChIKey: HVMDKLGAZIKWCT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8617481
• LogD (pH = 7.4): 0.002500948
• Log P: 2.365697
• 摩尔折射率: 71.4886 cm^3
• 极化性: 26.362152 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.53
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3