3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 843428
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)Cc2c1cccc2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H25N3O4S/c1-2-21-13-19(12-17(21)23)7-9-22(10-8-19)18(24)15-11-14-5-3-4-6-16(14)27(25,26)20-15/h3-6,15,20H,2,7-13H2,1H3
• InChIKey: JTHUGSUIXNFPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 8-[(1,1-dioxido-3,4-dihydro-2H-1,2-benzothiazin-3-yl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.030803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030038668
• LogD (pH = 7.4): -0.030926246
• Log P: -0.030027097
• 摩尔折射率: 101.1774 cm^3
• 极化性: 39.826748 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.87
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2