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

• ChemBase编号: 562316
• 分子式: C12H17F3N4
• 平均质量: 274.2853896
• 单一同位素质量: 274.14053122
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4/c1-2-3-8-6-19(7-9(8)16)11-17-5-4-10(18-11)12(13,14)15/h4-5,8-9H,2-3,6-7,16H2,1H3/t8-,9-/m0/s1
• InChIKey: RRVKKVFAYJVRRN-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39356503
• LogD (pH = 7.4): 0.25511792
• Log P: 2.6199431
• 摩尔折射率: 66.8334 cm^3
• 极化性: 24.506613 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.6
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4