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

• ChemBase编号: 535178
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-7-3-4-8-17(16)11-20(24)22-13-18(19(14-22)15-23)12-21-9-5-2-6-10-21/h3-4,7-8,18-19,23H,2,5-6,9-15H2,1H3/t18-,19-/m1/s1
• InChIKey: YYHQAQUQNFEAKN-RTBURBONSA-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-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: [(3R*,4R*)-1-[(2-methylphenyl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 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): -1.6633761
• LogD (pH = 7.4): -0.24947546
• Log P: 1.669437
• 摩尔折射率: 98.0352 cm^3
• 极化性: 37.93051 Å^3

Provided by Chembridge

• 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
• Log P: 2.12
• LOG S: -3.42