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

• ChemBase编号: 663381
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H35N5O/c1-3-4-5-19-20-10-18(21-19)14-24-12-16(17(13-24)15-25)11-23-8-6-22(2)7-9-23/h10,16-17,25H,3-9,11-15H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: YDQXXVSSTFEISU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4760547
• LogD (pH = 7.4): -1.2110401
• Log P: 0.4917478
• 摩尔折射率: 103.2238 cm^3
• 极化性: 40.270348 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: -0.95
• LOG S: 0.07
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 8