(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 444067
• 分子式: C10H16N2O2S
• 平均质量: 228.31124
• 单一同位素质量: 228.09324876
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C10H16N2O2S/c1-7-3-12(6-10(7,2)14)9-11-8(4-13)5-15-9/h5,7,13-14H,3-4,6H2,1-2H3/t7-,10+/m1/s1
• InChIKey: LCCLFGGGSHJVKR-XCBNKYQSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.838297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75625044
• LogD (pH = 7.4): 0.7564519
• Log P: 0.75645465
• 摩尔折射率: 59.3755 cm^3
• 极化性: 22.694572 Å^3
• 极化表面积: 56.59 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: -0.98
• LOG S: -0.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2