2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 824564
• 分子式: C13H17N3O5S2
• 平均质量: 359.42118
• 单一同位素质量: 359.06096266
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H17N3O5S2/c1-15-8-13(21-12(15)18)4-5-16(9-13)10(17)7-14-23(19,20)11-3-2-6-22-11/h2-3,6,14H,4-5,7-9H2,1H3
• InChIKey: NTIJXTYEOSYPKB-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]nonan-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-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): -0.56714696
• LogD (pH = 7.4): -0.58293337
• Log P: -0.56694096
• 摩尔折射率: 81.4796 cm^3
• 极化性: 32.764053 Å^3
• 极化表面积: 96.02 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: -0.26
• LOG S: -2.91
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3