8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 581054
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C17H22N4OS/c1-20-9-4-17(12-20)5-10-21(11-6-17)16(22)14-3-2-13(23-14)15-18-7-8-19-15/h2-3,7-8H,4-6,9-12H2,1H3,(H,18,19)
• InChIKey: UXGIISBSZBTRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.753384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.204166
• LogD (pH = 7.4): -0.58251095
• Log P: 1.4790008
• 摩尔折射率: 102.5958 cm^3
• 极化性: 35.5731 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2