8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 821329
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c3c(o1)ccc(c3)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C21H26N2O4/c1-13-4-5-17-15(10-13)14(2)18(27-17)12-23-8-6-21(7-9-23)16(20(25)26)11-19(24)22(21)3/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: AQOLPJMTLCPUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3409643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94481236
• LogD (pH = 7.4): -0.93016607
• Log P: -0.92509615
• 摩尔折射率: 101.9948 cm^3
• 极化性: 40.27402 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3