[(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 751907
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1CC
• InChI: InChI=1S/C20H32N2O/c1-2-17-8-4-5-9-18(17)12-22-14-19(20(15-22)16-23)13-21-10-6-3-7-11-21/h4-5,8-9,19-20,23H,2-3,6-7,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: WTMCMAIZXNQRDB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-ethylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethylbenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.024465
• LogD (pH = 7.4): -0.5203516
• Log P: 2.7772446
• 摩尔折射率: 98.2557 cm^3
• 极化性: 38.27957 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6