(2S,4S)-4-[(4-methylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 673063
• 分子式: C21H25F3N4OS
• 平均质量: 438.5096096
• 单一同位素质量: 438.1701171
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H25F3N4OS/c1-13(2)26-19(29)18-10-17(30-20-25-8-7-14(3)27-20)12-28(18)11-15-5-4-6-16(9-15)21(22,23)24/h4-9,13,17-18H,10-12H2,1-3H3,(H,26,29)/t17-,18-/m0/s1
• InChIKey: QSVHBCANOHVIER-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4-methylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-isopropyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-isopropyl-4-[(4-methyl-2-pyrimidinyl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.632248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7223651
• LogD (pH = 7.4): 3.6125507
• Log P: 3.651823
• 摩尔折射率: 113.0823 cm^3
• 极化性: 42.57024 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5