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

• ChemBase编号: 736891
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(OCC3)cc1)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H22N2O6/c22-16(23)3-7-21-12-19(27-18(21)25)5-8-20(9-6-19)17(24)14-1-2-15-13(11-14)4-10-26-15/h1-2,11H,3-10,12H2,(H,22,23)
• InChIKey: JTMUTCQDMUZZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[8-(2,3-dihydro-1-benzofuran-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-1-benzofuran-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• 别名: 3-[8-(2,3-dihydro-1-benzofuran-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: 4.2156477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8102052
• LogD (pH = 7.4): -2.529065
• Log P: 0.49368688
• 摩尔折射率: 94.7531 cm^3
• 极化性: 36.22216 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4