1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]azepan-2-one

• ChemBase编号: 500512
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c23-15-18-6-4-5-16(12-18)11-17-8-10-22(13-17)20(25)14-21-9-3-1-2-7-19(21)24/h4-6,12,17,23H,1-3,7-11,13-15H2
• InChIKey: VKCWRTGZBGMEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
• IUPAC传统名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
• 别名: 1-(2-{3-[3-(hydroxymethyl)benzyl]-1-pyrrolidinyl}-2-oxoethyl)-2-azepanone

理论计算性质

JChem

• Acid pKa: 15.001324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2333901
• LogD (pH = 7.4): 1.2333901
• Log P: 1.2333901
• 摩尔折射率: 97.5813 cm^3
• 极化性: 37.68443 Å^3
• 极化表面积: 60.85 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: 1.67
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5