[(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 593825
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H26N4O/c1-19(2)8-13-9-21(10-14(13)12-22)11-17-18-15-6-4-5-7-16(15)20(17)3/h4-7,13-14,22H,8-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: AHTOOMVEQQJSTO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.803773
• LogD (pH = 7.4): -1.6998465
• Log P: 0.55198914
• 摩尔折射率: 89.6057 cm^3
• 极化性: 35.948746 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.56
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5