2-[8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 847253
• 分子式: C16H20N2O6
• 平均质量: 336.3398
• 单一同位素质量: 336.13213637
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(=O)O)CC2)c(oc(c1)C)C
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C16H20N2O6/c1-10-7-12(11(2)23-10)14(21)17-5-3-16(4-6-17)9-18(8-13(19)20)15(22)24-16/h7H,3-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: VDHGPNOFTLMXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: [8-(2,5-dimethyl-3-furoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4529848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.123009
• LogD (pH = 7.4): -3.4750783
• Log P: -0.08617491
• 摩尔折射率: 83.0937 cm^3
• 极化性: 31.30687 Å^3
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 3