3-[8-(2,3-dihydro-1H-indene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid

• ChemBase编号: 738854
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(cc1)CCC3)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H24N2O5/c23-17(24)6-9-22-13-20(27-19(22)26)7-10-21(11-8-20)18(25)16-5-4-14-2-1-3-15(14)12-16/h4-5,12H,1-3,6-11,13H2,(H,23,24)
• InChIKey: GYYDOIWYPIXFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[8-(2,3-dihydro-1H-indene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• IUPAC传统名: 3-[8-(2,3-dihydro-1H-indene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• 别名: 3-[8-(2,3-dihydro-1H-inden-5-ylcarbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.215647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3152631
• LogD (pH = 7.4): -1.4035965
• Log P: 1.6191552
• 摩尔折射率: 97.8615 cm^3
• 极化性: 37.25362 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: 1.6
• LOG S: -3.28
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4