2-{8-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 822611
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CC(=O)O)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O5/c1-14-2-4-15(5-3-14)20(6-7-20)17(25)21-10-8-19(9-11-21)13-22(12-16(23)24)18(26)27-19/h2-5H,6-13H2,1H3,(H,23,24)
• InChIKey: HBLWALJADYCRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[1-(4-methylphenyl)cyclopropanecarbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: (8-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5313056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4582477
• LogD (pH = 7.4): -1.8624821
• Log P: 1.5033183
• 摩尔折射率: 96.6468 cm^3
• 极化性: 37.53562 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4