2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 466468
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(nc(cs1)C(=O)N)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H17N3O2S/c1-10(2)5-14(6-11(10,3)16)9-13-7(4-17-9)8(12)15/h4,16H,5-6H2,1-3H3,(H2,12,15)/t11-/m0/s1
• InChIKey: BGPFPUGTGLVWRK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1711736
• LogD (pH = 7.4): 1.1711748
• Log P: 1.1711748
• 摩尔折射率: 66.1311 cm^3
• 极化性: 24.95316 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.75
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2