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

• ChemBase编号: 532546
• 分子式: C13H18F3N3
• 平均质量: 273.2973296
• 单一同位素质量: 273.14528225
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-2-3-9-7-19(8-11(9)17)12-6-10(4-5-18-12)13(14,15)16/h4-6,9,11H,2-3,7-8,17H2,1H3/t9-,11-/m0/s1
• InChIKey: DDASBRIUIACEPQ-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20170943
• LogD (pH = 7.4): 0.48886853
• Log P: 2.8556023
• 摩尔折射率: 68.7517 cm^3
• 极化性: 25.31725 Å^3
• 极化表面积: 42.15 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.65
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 4