1-methyl-8-[2-(naphthalen-1-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 546732
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-23-19(25)14-18(21(27)28)22(23)9-11-24(12-10-22)20(26)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,18H,9-14H2,1H3,(H,27,28)
• InChIKey: UNNMGEGKZXZFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-(naphthalen-1-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[2-(naphthalen-1-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-(1-naphthylacetyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.225118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27094042
• LogD (pH = 7.4): -1.9922062
• Log P: 1.0240045
• 摩尔折射率: 104.0245 cm^3
• 极化性: 41.393627 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.89
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3