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

• ChemBase编号: 573314
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ncc[nH]1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C15H27N5O/c1-18-4-6-19(7-5-18)8-13-9-20(10-14(13)12-21)11-15-16-2-3-17-15/h2-3,13-14,21H,4-12H2,1H3,(H,16,17)/t13-,14-/m1/s1
• InChIKey: SGAHUPVVCBAISH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.669062
• LogD (pH = 7.4): -2.690415
• Log P: -1.2292955
• 摩尔折射率: 84.8034 cm^3
• 极化性: 32.980473 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: 0.53
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5