N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 633161
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)9-3-1-8(2-4-9)14-21-11(7-24-14)13(23)20-10-5-19-6-12(10)22/h1-4,7,10,12,19,22H,5-6H2,(H,20,23)/t10-,12-/m1/s1
• InChIKey: BGJZEYQUXIAZAP-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.3067721
• LogD (pH = 7.4): -0.35297614
• Log P: 1.8883278
• 摩尔折射率: 92.3329 cm^3
• 极化性: 31.223925 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.109802
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4