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

• ChemBase编号: 356305
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C15H26N4O/c1-17-7-4-16-15(17)11-19-9-13(14(10-19)12-20)8-18-5-2-3-6-18/h4,7,13-14,20H,2-3,5-6,8-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XVMUAJVEZBBDSC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6796947
• LogD (pH = 7.4): -3.0852268
• Log P: -0.44694158
• 摩尔折射率: 81.191 cm^3
• 极化性: 31.372202 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: -0.23
• LOG S: -0.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5