8-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 778015
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc3c(OCC3)cc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N2O4/c1-20-12-19(11-15(20)18(23)24)5-7-21(8-6-19)17(22)14-2-3-16-13(10-14)4-9-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,23,24)
• InChIKey: LDRWARYMPJYIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3123828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4954298
• LogD (pH = 7.4): -1.4962564
• Log P: -1.4954373
• 摩尔折射率: 93.4681 cm^3
• 极化性: 35.740055 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.49
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2