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

• ChemBase编号: 528300
• 分子式: C16H20N2O7
• 平均质量: 352.3392
• 单一同位素质量: 352.12705099
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)OC)CC2)CCC(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(=O)O
• InChI: InChI=1S/C16H20N2O7/c1-23-13-3-2-11(24-13)14(21)17-8-5-16(6-9-17)10-18(15(22)25-16)7-4-12(19)20/h2-3H,4-10H2,1H3,(H,19,20)
• InChIKey: RAHQORBSJQDEAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2156434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7005558
• LogD (pH = 7.4): -3.4194157
• Log P: -0.39666396
• 摩尔折射率: 83.0877 cm^3
• 极化性: 32.197723 Å^3
• 极化表面积: 109.52 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: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 109.52 Å^2
• 可自由旋转的化学键: 5