8-[2-(1,1-dioxo-1λ6-thian-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 833328
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CCC3(CC(NC3)C(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H26N2O5S/c19-14(9-12-1-7-24(22,23)8-2-12)18-5-3-16(4-6-18)10-13(15(20)21)17-11-16/h12-13,17H,1-11H2,(H,20,21)
• InChIKey: RZFTYKOOYHQJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(1,1-dioxo-1λ^6-thian-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7407935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8672433
• LogD (pH = 7.4): -3.867266
• Log P: -3.8672025
• 摩尔折射率: 88.4104 cm^3
• 极化性: 35.54381 Å^3
• 极化表面积: 103.78 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: 2
• Log P: -1.37
• LOG S: -4.02
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 3