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

• ChemBase编号: 333044
• 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)CSC(C)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CC(SCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)C
• InChI: InChI=1S/C19H30N4O2S/c1-15(2)26-11-18(25)22-8-3-6-19(12-22)7-4-17(24)23(13-19)9-5-16-10-20-14-21-16/h10,14-15H,3-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: MVMKGRVNUFWOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(propan-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(isopropylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(isopropylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22761671
• LogD (pH = 7.4): 0.50939816
• Log P: 0.561404
• 摩尔折射率: 104.758 cm^3
• 极化性: 40.644245 Å^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.15