methyl 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 335559
• 分子式: C15H20N2O6S2
• 平均质量: 388.4591
• 单一同位素质量: 388.07627837
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H20N2O6S2/c1-16-10-15(23-14(16)19)5-3-7-17(8-6-15)25(20,21)11-4-9-24-12(11)13(18)22-2/h4,9H,3,5-8,10H2,1-2H3
• InChIKey: KMBSNBXHENALDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-ylsulfonyl}thiophene-2-carboxylate
• 别名: methyl 3-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)sulfonyl]-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0855851
• LogD (pH = 7.4): 1.0855851
• Log P: 1.0855851
• 摩尔折射率: 90.8356 cm^3
• 极化性: 35.97704 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.23
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 3