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

• ChemBase编号: 662873
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CSCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O2S/c1-24-10-16(23)20-7-2-5-17(11-20)6-3-15(22)21(12-17)8-4-14-9-18-13-19-14/h9,13H,2-8,10-12H2,1H3,(H,18,19)
• InChIKey: BSIZYTAINIRGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(methylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(methylthio)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): -0.79344374
• LogD (pH = 7.4): -0.0564289
• Log P: -0.004423042
• 摩尔折射率: 95.4922 cm^3
• 极化性: 36.968456 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5