2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 663238
• 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)CN(C(=O)CSCCC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCCSCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H30N4O2S/c1-2-10-26-12-18(25)22-8-3-6-19(13-22)7-4-17(24)23(14-19)9-5-16-11-20-15-21-16/h11,15H,2-10,12-14H2,1H3,(H,20,21)
• InChIKey: XRYXPKWXYDQYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(propylthio)acetyl]-2,8-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): -0.017891359
• LogD (pH = 7.4): 0.7191235
• Log P: 0.77112937
• 摩尔折射率: 104.814 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: 1.58
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7