[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 699739
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H33N5O/c1-3-24-8-10-25(11-9-24)12-17-13-26(14-18(17)16-27)15-21-22-19-6-4-5-7-20(19)23(21)2/h4-7,17-18,27H,3,8-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HYCCBCPBLCQPES-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.486743
• LogD (pH = 7.4): -1.1231283
• Log P: 0.7559167
• 摩尔折射率: 110.4044 cm^3
• 极化性: 44.116367 Å^3
• 极化表面积: 47.77 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: 1
• Log P: 1.05
• LOG S: -1.8
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6