3-[(2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamido)methyl]-4-methylbenzoic acid

• ChemBase编号: 636398
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1C(=O)CC2(CC1=O)CCCC2)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-13-4-5-14(19(26)27)8-15(13)11-21-16(23)12-22-17(24)9-20(10-18(22)25)6-2-3-7-20/h4-5,8H,2-3,6-7,9-12H2,1H3,(H,21,23)(H,26,27)
• InChIKey: BUKYBGGDFQNWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamido)methyl]-4-methylbenzoic acid
• IUPAC传统名: 3-[(2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamido)methyl]-4-methylbenzoic acid
• 别名: 3-({[(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)acetyl]amino}methyl)-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.225459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18282428
• LogD (pH = 7.4): -1.538528
• Log P: 1.477445
• 摩尔折射率: 97.9161 cm^3
• 极化性: 37.61155 Å^3
• 极化表面积: 103.78 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5