2-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 698611
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc2c(n1CCO)cccc2)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-22-6-8-23(9-7-22)12-16-13-24(14-17(16)15-27)20-21-18-4-2-3-5-19(18)25(20)10-11-26/h2-5,16-17,26-27H,6-15H2,1H3/t16-,17-/m1/s1
• InChIKey: YQZVZNFWMOVMOT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.132539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8735723
• LogD (pH = 7.4): -0.6830746
• Log P: 0.48673737
• 摩尔折射率: 107.9803 cm^3
• 极化性: 42.472443 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -0.8
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6