2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 358566
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H26N4O2S/c1-15-3-4-17(27-15)19(26)24-9-2-7-20(13-24)8-5-18(25)23(12-20)10-6-16-11-21-14-22-16/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: RODPLEPGIGVZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methyl-2-thienyl)carbonyl]-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): 1.0058982
• LogD (pH = 7.4): 1.7429131
• Log P: 1.7949189
• 摩尔折射率: 105.6287 cm^3
• 极化性: 40.042385 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4