N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 785265
• 分子式: C16H15F4N3OS
• 平均质量: 373.3684128
• 单一同位素质量: 373.087196
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3OS/c17-11-5-12(21-6-11)7-22-14(24)13-8-25-15(23-13)9-1-3-10(4-2-9)16(18,19)20/h1-4,8,11-12,21H,5-7H2,(H,22,24)/t11-,12-/m0/s1
• InChIKey: LESZMLKPUSKVLF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16391368
• LogD (pH = 7.4): 1.3558637
• Log P: 2.8393793
• 摩尔折射率: 95.5062 cm^3
• 极化性: 32.18178 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4