1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 856241
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-21-8-2-9-22(12-11-21)15-20(25)23-10-7-19(14-23)13-17-3-5-18(16-24)6-4-17/h3-6,19,24H,2,7-16H2,1H3
• InChIKey: MGZREZRQQJXVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: [4-({1-[(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.230333
• LogD (pH = 7.4): -0.48945668
• Log P: 0.79743475
• 摩尔折射率: 102.1283 cm^3
• 极化性: 39.52874 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5