[(3R,4R)-4-(azepan-1-ylmethyl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 702539
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1c(c2occc2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H32N2O2/c26-18-21-17-25(16-20(21)15-24-11-5-1-2-6-12-24)14-19-8-3-4-9-22(19)23-10-7-13-27-23/h3-4,7-10,13,20-21,26H,1-2,5-6,11-12,14-18H2/t20-,21-/m1/s1
• InChIKey: WOXZOWQHWMIWEG-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[2-(2-furyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7769024
• LogD (pH = 7.4): -0.482656
• Log P: 2.9712954
• 摩尔折射率: 110.7416 cm^3
• 极化性: 44.34683 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.96
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6