N-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)phenyl]acetamide

• ChemBase编号: 684539
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-13(21)18-14-5-3-6-15(11-14)25(23,24)20-10-8-17(12-20)7-4-9-19(2)16(17)22/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,21)
• InChIKey: HHBQCOOBRZIXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-ylsulfonyl}phenyl)acetamide
• 别名: N-{3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)sulfonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.782688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21624792
• LogD (pH = 7.4): 0.21624795
• Log P: 0.21624812
• 摩尔折射率: 95.4852 cm^3
• 极化性: 36.868862 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.39
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2