7-methyl-4-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 607354
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26N2O3S/c1-15-4-5-16-17(12-15)26-14-19(24)22(16)13-18(23)21-9-2-6-20(8-10-21)7-3-11-25-20/h4-5,12H,2-3,6-11,13-14H2,1H3
• InChIKey: PVYOEZCVIUIHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.281565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5331637
• LogD (pH = 7.4): 1.5331637
• Log P: 1.5331637
• 摩尔折射率: 103.6764 cm^3
• 极化性: 40.000595 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2