(2S,4R)-4-amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 842991
• 分子式: C13H18F3N5O
• 平均质量: 317.3101296
• 单一同位素质量: 317.14634488
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)[C@H]1NC[C@@H](C1)N)(F)(F)F
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N5O/c1-7-4-10(13(14,15)16)21-11(20-7)2-3-18-12(22)9-5-8(17)6-19-9/h4,8-9,19H,2-3,5-6,17H2,1H3,(H,18,22)/t8-,9+/m1/s1
• InChIKey: UFRGOLGZOKLTPG-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.423266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5700197
• LogD (pH = 7.4): -2.3093798
• Log P: -0.0021080782
• 摩尔折射率: 73.4388 cm^3
• 极化性: 27.937593 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.16
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4