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

• ChemBase编号: 486502
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,19-9-5-3-6-10-19)20(25)23-14-17(18(15-23)16-24)13-22-11-7-4-8-12-22/h3,5-6,9-10,17-18,24H,4,7-8,11-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RNFITXORQKZSKQ-QZTJIDSGSA-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-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
• 别名: [(3R*,4R*)-1-(2-methyl-2-phenylpropanoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.077797
• LogD (pH = 7.4): 0.33610383
• Log P: 2.2550163
• 摩尔折射率: 102.0695 cm^3
• 极化性: 39.851307 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5