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

• ChemBase编号: 718674
• 分子式: C13H23N3O
• 平均质量: 237.34122
• 单一同位素质量: 237.18411237
• SMILES: n1(c(ncc1)C)CCCN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)CCCn1ccnc1C
• InChI: InChI=1S/C13H23N3O/c1-11-9-15(10-13(11,3)17)6-4-7-16-8-5-14-12(16)2/h5,8,11,17H,4,6-7,9-10H2,1-3H3/t11-,13+/m1/s1
• InChIKey: QUJAEJCOQBPNKE-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9994018
• LogD (pH = 7.4): -2.1449475
• Log P: 0.29812095
• 摩尔折射率: 69.1482 cm^3
• 极化性: 26.815159 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.37
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4