1-(benzyloxy)-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 624516
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C1(C(=O)N2CCC3(N(C(=O)CC3)OCc3ccccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C25H32N2O5/c28-21-9-12-24(27(21)31-18-19-7-3-1-4-8-19)13-15-26(16-14-24)23(30)20-17-22(29)32-25(20)10-5-2-6-11-25/h1,3-4,7-8,20H,2,5-6,9-18H2
• InChIKey: XLFGMYMPXVFCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.266666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1717
• LogD (pH = 7.4): 2.1717002
• Log P: 2.1717002
• 摩尔折射率: 117.3834 cm^3
• 极化性: 46.304413 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.05
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4