[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 363352
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H33N5O/c1-2-24-9-11-25(12-10-24)14-20-15-26(16-21(20)17-28)13-19-3-5-22(6-4-19)27-8-7-23-18-27/h3-8,18,20-21,28H,2,9-17H2,1H3/t20-,21-/m1/s1
• InChIKey: ZCRMVJIBNNZCEZ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[4-(1H-imidazol-1-yl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.66221
• LogD (pH = 7.4): -2.2378142
• Log P: 0.9359805
• 摩尔折射率: 125.2186 cm^3
• 极化性: 45.116863 Å^3
• 极化表面积: 47.77 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: 1
• Log P: 0.33
• LOG S: -1.27
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7