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

• ChemBase编号: 488430
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)Cc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H32N2O2/c1-17-6-8-18(9-7-17)12-21(25)23-14-19(20(15-23)16-24)13-22-10-4-2-3-5-11-22/h6-9,19-20,24H,2-5,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: XOPPSDPULLBCCI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(4-methylphenyl)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• 极化性: 39.773815 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: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.323052
• LogD (pH = 7.4): -0.25278306
• Log P: 2.1140056
• 摩尔折射率: 102.6362 cm^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: 2.68
• LOG S: -4.0