2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 407446
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)sc(cc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-15-2-3-17(27-15)19(26)23-10-7-20(8-11-23)6-4-18(25)24(13-20)9-5-16-12-21-14-22-16/h2-3,12,14H,4-11,13H2,1H3,(H,21,22)
• InChIKey: CABXZQPYENQRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methyl-2-thienyl)carbonyl]-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): 0.8499908
• LogD (pH = 7.4): 1.5870056
• Log P: 1.6390115
• 摩尔折射率: 105.7827 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: 1.23
• LOG S: -3.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4