(3R,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 584701
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C13H21N3O2S/c1-9-5-16(8-13(9,2)18)12(17)10-7-19-11(14-10)6-15(3)4/h7,9,18H,5-6,8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: UGKREQKLHSBKAO-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43039578
• LogD (pH = 7.4): 0.32184404
• Log P: 0.34844464
• 摩尔折射率: 75.5494 cm^3
• 极化性: 28.986826 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3