[(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 449342
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O2/c24-14-16-5-7-22(8-6-16)11-19-12-23(13-20(19)15-25)21-9-17-3-1-2-4-18(17)10-21/h1-4,16,19-21,24-25H,5-15H2/t19-,20-/m1/s1
• InChIKey: YSPMOAZJJVXORJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6234794
• LogD (pH = 7.4): -2.1501591
• Log P: 1.1358656
• 摩尔折射率: 102.7486 cm^3
• 极化性: 39.907127 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.24
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5