4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 682465
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(C1)CCCN(C2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C17H23N3O5S/c1-19-8-3-6-17(16(19)22)7-9-20(11-17)15(21)13-10-12(26(18,23)24)4-5-14(13)25-2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,23,24)
• InChIKey: XRSNWHGNYDOVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzenesulfonamide
• 别名: 4-methoxy-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.231326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32850063
• LogD (pH = 7.4): -0.32906014
• Log P: -0.3284932
• 摩尔折射率: 96.1638 cm^3
• 极化性: 37.39263 Å^3
• 极化表面积: 110.01 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: -0.48
• LOG S: -2.88
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 3