1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 590563
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1csc(n1)C
• InChI: InChI=1S/C12H18N2O2S/c1-8-5-14(7-12(8,3)16)11(15)4-10-6-17-9(2)13-10/h6,8,16H,4-5,7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: BSVIPHPVHUJHEC-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4357542
• LogD (pH = 7.4): 0.4370944
• Log P: 0.43711153
• 摩尔折射率: 66.1718 cm^3
• 极化性: 25.740334 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 0.22
• LOG S: -2.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2