2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 343275
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H30N4O2S/c1-2-11-26-13-18(25)22-9-6-19(7-10-22)5-3-17(24)23(14-19)8-4-16-12-20-15-21-16/h12,15H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: CKMHQFRUNKDMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(propylthio)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17379881
• LogD (pH = 7.4): 0.56321603
• Log P: 0.61522186
• 摩尔折射率: 104.968 cm^3
• 极化性: 40.643356 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7