[(3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 786381
• 分子式: C19H34ClN5O
• 平均质量: 383.95916
• 单一同位素质量: 383.24518841
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H34ClN5O/c1-3-4-5-18-21-17(19(20)22-18)13-25-11-15(16(12-25)14-26)10-24-8-6-23(2)7-9-24/h15-16,26H,3-14H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: UPCORHQLVSWGIM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.326676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5183818
• LogD (pH = 7.4): -0.5315881
• Log P: 0.64194864
• 摩尔折射率: 108.0297 cm^3
• 极化性: 42.170612 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.35
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 8