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

• ChemBase编号: 479864
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H31N5O/c1-2-18-4-5-20(24-12-18)14-26-10-3-8-22(15-26)9-6-21(28)27(16-22)11-7-19-13-23-17-25-19/h4-5,12-13,17H,2-3,6-11,14-16H2,1H3,(H,23,25)
• InChIKey: PLKZVQYZLQJKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethylpyridin-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1767156
• LogD (pH = 7.4): 1.2345593
• Log P: 1.7013706
• 摩尔折射率: 110.3165 cm^3
• 极化性: 42.816265 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6