2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 565545
• 分子式: C12H15N3O5S2
• 平均质量: 345.3946
• 单一同位素质量: 345.0453126
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O5S2/c1-14-6-12(20-11(14)17)3-4-15(7-12)10(16)9-8(2-5-21-9)22(13,18)19/h2,5H,3-4,6-7H2,1H3,(H2,13,18,19)
• InChIKey: QPDAVEPBRKFXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}thiophene-3-sulfonamide
• 别名: 2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.990265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6446984
• LogD (pH = 7.4): -0.654319
• Log P: -0.644574
• 摩尔折射率: 78.3787 cm^3
• 极化性: 30.760601 Å^3
• 极化表面积: 110.01 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: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.65
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 2