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

• ChemBase编号: 711027
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C12H17N3O2S/c1-7-4-15(6-12(7,17)8-2-3-8)11-14-9(5-18-11)10(13)16/h5,7-8,17H,2-4,6H2,1H3,(H2,13,16)/t7-,12+/m1/s1
• InChIKey: VKHIVFQEWQHWFU-KRTXAFLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1025914
• LogD (pH = 7.4): 1.1025923
• Log P: 1.1025925
• 摩尔折射率: 68.9816 cm^3
• 极化性: 26.069395 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.68
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3