2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 536049
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N2O4S2/c17-12(9-15-22(18,19)13-3-1-8-21-13)16-6-2-4-14(10-16)5-7-20-11-14/h1,3,8,15H,2,4-7,9-11H2
• InChIKey: DPPIASVGQROTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34973964
• LogD (pH = 7.4): 0.33395326
• Log P: 0.34994566
• 摩尔折射率: 82.8845 cm^3
• 极化性: 33.27052 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3