2-(cyclopent-1-en-1-yl)-1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 467655
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CC2=CCCC2)CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)C(=O)CC1=CCCC1
• InChI: InChI=1S/C18H26N2O4/c21-13-17-6-5-16(24-17)12-19-7-8-20(11-15(22)10-19)18(23)9-14-3-1-2-4-14/h3,5-6,15,21-22H,1-2,4,7-13H2
• InChIKey: DZAFOPQTRHEUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-1-en-1-yl)-1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(cyclopent-1-en-1-yl)-1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(cyclopent-1-en-1-ylacetyl)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.657964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4037925
• LogD (pH = 7.4): -0.09953669
• Log P: 0.023175113
• 摩尔折射率: 91.9951 cm^3
• 极化性: 35.266033 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5