1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione

• ChemBase编号: 822301
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O3/c25-17-19-7-5-18(6-8-19)15-20-11-14-24(16-20)22(27)10-9-21(26)23-12-3-1-2-4-13-23/h5-8,20,25H,1-4,9-17H2
• InChIKey: TXJHGUABYRLPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• 别名: (4-{[1-(4-azepan-1-yl-4-oxobutanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7590638
• LogD (pH = 7.4): 1.759064
• Log P: 1.7590641
• 摩尔折射率: 107.0357 cm^3
• 极化性: 41.364914 Å^3
• 极化表面积: 60.85 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: 2.4
• LOG S: -3.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6