8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 414108
• 分子式: C13H22N2O3S
• 平均质量: 286.39038
• 单一同位素质量: 286.13511357
• SMILES: N1(C(=O)CCSC)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C13H22N2O3S/c1-19-7-2-11(16)15-5-3-13(4-6-15)8-10(12(17)18)14-9-13/h10,14H,2-9H2,1H3,(H,17,18)
• InChIKey: TUPUEXDTVNRBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(methylthio)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7379826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.297564
• LogD (pH = 7.4): -2.2975872
• Log P: -2.2975237
• 摩尔折射率: 74.8113 cm^3
• 极化性: 29.562544 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -4.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4