(3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 688719
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: c1(sc(nc1CC)C)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C13H22N2OS/c1-5-11-12(17-10(3)14-11)7-15-6-9(2)13(4,16)8-15/h9,16H,5-8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: YUQWLHRBVJFFRO-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.388592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.563478
• LogD (pH = 7.4): -0.012736869
• Log P: 1.6788456
• 摩尔折射率: 71.1658 cm^3
• 极化性: 27.770134 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.7
• LOG S: -1.5
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3