2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid

• ChemBase编号: 318795
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-18-9-4-7-17(16(18)22)8-10-19(12-17)11-13-5-2-3-6-14(13)15(20)21/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)
• InChIKey: IYRRCDWXGZJAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• IUPAC传统名: 2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• 别名: 2-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2094753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2084032
• LogD (pH = 7.4): -1.2076781
• Log P: -1.2070471
• 摩尔折射率: 84.4698 cm^3
• 极化性: 32.34894 Å^3
• 极化表面积: 60.85 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: 1.55
• LOG S: -2.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3