(3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[methyl(2-methylpropyl)amino]pyrrolidin-3-ol

• ChemBase编号: 749006
• 分子式: C17H31ClN4O
• 平均质量: 342.90724
• 单一同位素质量: 342.21863931
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H]([C@H](C1)O)N(CC(C)C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@@H]([C@H](C1)O)N(CC(C)C)C)Cl
• InChI: InChI=1S/C17H31ClN4O/c1-5-6-7-16-19-13(17(18)20-16)9-22-10-14(15(23)11-22)21(4)8-12(2)3/h12,14-15,23H,5-11H2,1-4H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: FZNVGAZAFGGVJE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[methyl(2-methylpropyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[methyl(2-methylpropyl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[isobutyl(methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.419858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2492704
• LogD (pH = 7.4): 0.11220213
• Log P: 2.094225
• 摩尔折射率: 95.5358 cm^3
• 极化性: 37.6886 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.67
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8