(3R,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 352266
• 分子式: C13H16F3N3
• 平均质量: 271.2814496
• 单一同位素质量: 271.12963219
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3/c14-13(15,16)9-3-4-12(18-5-9)19-6-10(8-1-2-8)11(17)7-19/h3-5,8,10-11H,1-2,6-7,17H2/t10-,11+/m1/s1
• InChIKey: XHGDVTIROXATLZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[5-(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): -0.7854537
• LogD (pH = 7.4): -0.12545556
• Log P: 2.2343268
• 摩尔折射率: 66.8971 cm^3
• 极化性: 24.617662 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: 2.51
• LOG S: -2.31
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3