1-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one

• ChemBase编号: 771470
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H30N2O3/c24-16-18-7-5-17(6-8-18)14-19-9-12-23(15-19)21(26)10-13-22-11-3-1-2-4-20(22)25/h5-8,19,24H,1-4,9-16H2
• InChIKey: PVHBXDMWHROGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one
• IUPAC传统名: 1-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one
• 别名: 1-(3-{3-[4-(hydroxymethyl)benzyl]-1-pyrrolidinyl}-3-oxopropyl)-2-azepanone

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): 1.4704026
• LogD (pH = 7.4): 1.4704028
• Log P: 1.4704028
• 摩尔折射率: 102.2807 cm^3
• 极化性: 39.52439 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: 1.84
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6