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

• ChemBase编号: 389505
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O2/c26-17-22-16-25(15-21(22)14-24-10-4-1-5-11-24)23(27)13-18-8-9-19-6-2-3-7-20(19)12-18/h2-3,6-9,12,21-22,26H,1,4-5,10-11,13-17H2/t21-,22-/m1/s1
• InChIKey: RVPACVRYNGWWDQ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: [(3R*,4R*)-1-(2-naphthylacetyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 109.4442 cm^3
• 极化性: 43.706852 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1873207
• LogD (pH = 7.4): 0.2265799
• Log P: 2.1454923