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

• ChemBase编号: 589014
• 分子式: C12H20N2OS
• 平均质量: 240.365
• 单一同位素质量: 240.12963427
• SMILES: n1c(sc(c1C)C)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1sc(nc1C)CN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H20N2OS/c1-8-5-14(7-12(8,4)15)6-11-13-9(2)10(3)16-11/h8,15H,5-7H2,1-4H3/t8-,12+/m1/s1
• InChIKey: IKDRRTMATLCXRM-PELKAZGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1373829
• LogD (pH = 7.4): 0.63552797
• Log P: 1.4418329
• 摩尔折射率: 66.6974 cm^3
• 极化性: 25.933933 Å^3
• 极化表面积: 36.36 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: 2.46
• LOG S: -2.05
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2