4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 592100
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(C(=O)N2CCN(C(=O)c3occc3)CCC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H26N2O5/c23-17-14-15(20(27-17)7-2-1-3-8-20)18(24)21-9-5-10-22(12-11-21)19(25)16-6-4-13-26-16/h4,6,13,15H,1-3,5,7-12,14H2
• InChIKey: SBAVFNJZTYEVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.25678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9400465
• LogD (pH = 7.4): 0.9400468
• Log P: 0.9400468
• 摩尔折射率: 97.1615 cm^3
• 极化性: 37.533054 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 2