N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 412746
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N(CC(=O)N1CC2(C(=O)NC(=O)C2)CC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C17H21N3O5S/c1-12-4-3-5-13(8-12)20(26(2,24)25)10-15(22)19-7-6-17(11-19)9-14(21)18-16(17)23/h3-5,8H,6-7,9-11H2,1-2H3,(H,18,21,23)
• InChIKey: UUABSDAXWBWGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• IUPAC传统名: N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• 别名: N-[2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.110254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9283332
• LogD (pH = 7.4): -0.9291585
• Log P: -0.9283227
• 摩尔折射率: 93.518 cm^3
• 极化性: 36.963486 Å^3
• 极化表面积: 103.86 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: 0.32
• LOG S: -3.31
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 3