7-methyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 732922
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CCC2(OCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C18H22N2O3S/c1-13-2-3-14-15(10-13)24-12-17(22)20(14)11-16(21)19-7-4-18(5-8-19)6-9-23-18/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: JHOORVLDAVBQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.280539
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49843833
• LogD (pH = 7.4): 0.49843833
• Log P: 0.49843833
• 摩尔折射率: 94.3872 cm^3
• 极化性: 36.325775 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: 1.78
• LOG S: -3.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2