(3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 502869
• 分子式: C11H19N3O
• 平均质量: 209.28806
• 单一同位素质量: 209.15281224
• SMILES: c1(n(cnc1)C)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1cncn1C
• InChI: InChI=1S/C11H19N3O/c1-9-5-14(7-11(9,2)15)6-10-4-12-8-13(10)3/h4,8-9,15H,5-7H2,1-3H3/t9-,11+/m1/s1
• InChIKey: AVSFOKHHDGVKTN-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.388519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.75627
• LogD (pH = 7.4): -1.1802473
• Log P: -0.04215017
• 摩尔折射率: 60.2432 cm^3
• 极化性: 23.207502 Å^3
• 极化表面积: 41.29 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: -0.6
• LOG S: 0.68
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2