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

• ChemBase编号: 594962
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H30N2O/c25-17-22-16-24(15-21(22)14-23-10-4-1-5-11-23)13-18-8-9-19-6-2-3-7-20(19)12-18/h2-3,6-9,12,21-22,25H,1,4-5,10-11,13-17H2/t21-,22-/m1/s1
• InChIKey: VLWSSQPCWCYDFC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-naphthylmethyl)-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): -2.9084015
• LogD (pH = 7.4): -0.37865603
• Log P: 2.8087313
• 摩尔折射率: 105.0637 cm^3
• 极化性: 42.247547 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5