N-(4-methanesulfonylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 732427
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-19-10-3-8-17(15(19)21)9-11-20(12-17)16(22)18-13-4-6-14(7-5-13)25(2,23)24/h4-7H,3,8-12H2,1-2H3,(H,18,22)
• InChIKey: NVCRXLFQDKWHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methanesulfonylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(4-methanesulfonylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-methyl-N-[4-(methylsulfonyl)phenyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.5650215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1169801
• LogD (pH = 7.4): 0.11697754
• Log P: 0.11698037
• 摩尔折射率: 96.0076 cm^3
• 极化性: 36.868946 Å^3
• 极化表面积: 86.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.14
• 极化表面积: 86.79 Å^2