(3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 650423
• 分子式: C11H19N3O
• 平均质量: 209.28806
• 单一同位素质量: 209.15281224
• SMILES: c1(n(ccn1)C)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1nccn1C
• InChI: InChI=1S/C11H19N3O/c1-9-6-14(8-11(9,2)15)7-10-12-4-5-13(10)3/h4-5,9,15H,6-8H2,1-3H3/t9-,11+/m1/s1
• InChIKey: HHEIQKJUOCHRFT-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.388415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0190625
• LogD (pH = 7.4): -0.4020055
• Log P: 0.111015156
• 摩尔折射率: 59.6927 cm^3
• 极化性: 23.208345 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: 0.31
• LOG S: 0.02
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2