(3R,4R)-1-(2,6-dimethylpyridin-4-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 371666
• 分子式: C13H20N2O
• 平均质量: 220.3107
• 单一同位素质量: 220.15756327
• SMILES: N1(c2cc(nc(c2)C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H20N2O/c1-9-7-15(8-13(9,4)16)12-5-10(2)14-11(3)6-12/h5-6,9,16H,7-8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: GTJMGGMAKHZMPX-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,6-dimethylpyridin-4-yl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,6-dimethylpyridin-4-yl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2,6-dimethyl-4-pyridinyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.374553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7670057
• LogD (pH = 7.4): -0.46615687
• Log P: 1.1443577
• 摩尔折射率: 65.4262 cm^3
• 极化性: 25.03292 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.21
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1