[(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 382656
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C22H36N2O3/c1-2-27-22-8-7-18(11-19(22)16-25)12-24-14-20(21(15-24)17-26)13-23-9-5-3-4-6-10-23/h7-8,11,20-21,25-26H,2-6,9-10,12-17H2,1H3/t20-,21-/m1/s1
• InChIKey: JLKWMVKDNWOHFV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[4-ethoxy-3-(hydroxymethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.601709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5451953
• LogD (pH = 7.4): -1.454897
• Log P: 1.6956102
• 摩尔折射率: 111.2422 cm^3
• 极化性: 43.29632 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.47
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8