2-oxo-8-[3-(prop-2-en-1-yloxy)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 850193
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-2-10-26-14-5-3-4-13(11-14)17(23)21-8-6-19(7-9-21)15(18(24)25)12-16(22)20-19/h2-5,11,15H,1,6-10,12H2,(H,20,22)(H,24,25)
• InChIKey: BZRVCKFQVVHCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-[3-(prop-2-en-1-yloxy)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-[3-(prop-2-en-1-yloxy)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(allyloxy)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8223228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2763814
• LogD (pH = 7.4): -2.8477278
• Log P: 0.40426484
• 摩尔折射率: 94.2521 cm^3
• 极化性: 36.02286 Å^3
• 极化表面积: 95.94 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: 0.32
• LOG S: -3.4
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5