N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 638255
• 分子式: C11H13F4N3
• 平均质量: 263.2346328
• 单一同位素质量: 263.10456031
• SMILES: C(c1cnc(NC[C@H]2NC[C@H](C2)F)cc1)(F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H13F4N3/c12-8-3-9(16-5-8)6-18-10-2-1-7(4-17-10)11(13,14)15/h1-2,4,8-9,16H,3,5-6H2,(H,17,18)/t8-,9-/m0/s1
• InChIKey: RIIBGQNAOVRAMH-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4555368
• LogD (pH = 7.4): 0.08182607
• Log P: 1.5452129
• 摩尔折射率: 59.9435 cm^3
• 极化性: 21.56697 Å^3
• 极化表面积: 36.95 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: 2
• Log P: 2.15
• LOG S: -1.95
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 3