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

• ChemBase编号: 601171
• 分子式: C12H15F3N4
• 平均质量: 272.2695096
• 单一同位素质量: 272.12488116
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N4/c13-12(14,15)10-3-4-17-11(18-10)19-5-8(7-1-2-7)9(16)6-19/h3-4,7-9H,1-2,5-6,16H2/t8-,9+/m1/s1
• InChIKey: RHAATPHTDXLPOA-BDAKNGLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0144733
• LogD (pH = 7.4): -0.3596983
• Log P: 1.9986676
• 摩尔折射率: 64.9788 cm^3
• 极化性: 23.812004 Å^3
• 极化表面积: 55.04 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.99
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3