2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 734000
• 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)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N2O4S2/c17-12(11-15-22(18,19)13-3-1-10-21-13)16-7-5-14(6-8-16)4-2-9-20-14/h1,3,10,15H,2,4-9,11H2
• InChIKey: YJZOFASIHROOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2-thiophenesulfonamide (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): 0.15832967
• LogD (pH = 7.4): 0.14254327
• Log P: 0.15853567
• 摩尔折射率: 82.9846 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: 0.84
• LOG S: -2.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3