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

• ChemBase编号: 353470
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(C(=O)NCCC3)CC2)c(cc1)C)N
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-11-3-4-12(24(17,22)23)9-13(11)14(20)19-8-6-16(10-19)5-2-7-18-15(16)21/h3-4,9H,2,5-8,10H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: OWQPMMMVHOSMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11891526
• LogD (pH = 7.4): 0.11829781
• Log P: 0.11892337
• 摩尔折射率: 89.8451 cm^3
• 极化性: 34.7691 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -1.58
• LOG S: -1.72
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 2