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

• ChemBase编号: 527307
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C21H32N2O2/c1-17-7-3-4-8-18(17)9-10-21(25)23-14-19(20(15-23)16-24)13-22-11-5-2-6-12-22/h3-4,7-8,19-20,24H,2,5-6,9-16H2,1H3/t19-,20-/m1/s1
• InChIKey: OSOPRAHDFSFRDX-WOJBJXKFSA-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]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2-methylphenyl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2188076
• LogD (pH = 7.4): 0.19509314
• Log P: 2.1140056
• 摩尔折射率: 102.6362 cm^3
• 极化性: 39.775192 Å^3
• 极化表面积: 43.78 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: 2.63
• LOG S: -3.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6