9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 461591
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CCSC)O)CC2)CCc1nc[nH]c1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)O
• InChI: InChI=1S/C19H30N4O3S/c1-27-11-4-16(24)18(26)22-9-6-19(7-10-22)5-2-17(25)23(13-19)8-3-15-12-20-14-21-15/h12,14,16,24H,2-11,13H2,1H3,(H,20,21)
• InChIKey: GCOZHDPRRQGWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-hydroxy-4-(methylthio)butanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.821735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1599813
• LogD (pH = 7.4): -0.42296717
• Log P: -0.37096056
• 摩尔折射率: 106.4508 cm^3
• 极化性: 41.282764 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.68
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7