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

• ChemBase编号: 766332
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nc2c(n1CCO)cccc2)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1C[C@@H]([C@@H](C1)CN1CCN(CC1)CC)CO
• InChI: InChI=1S/C21H33N5O2/c1-2-23-7-9-24(10-8-23)13-17-14-25(15-18(17)16-28)21-22-19-5-3-4-6-20(19)26(21)11-12-27/h3-6,17-18,27-28H,2,7-16H2,1H3/t17-,18-/m1/s1
• InChIKey: MDHDFYHIJHMEHW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-{2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)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): -2.634021
• LogD (pH = 7.4): -0.4537082
• Log P: 0.8435453
• 摩尔折射率: 112.7289 cm^3
• 极化性: 44.315773 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.35
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 7