8-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 369943
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-15-10-16(2)24-19(23-15)26-8-3-6-20(13-26)7-4-18(27)25(12-20)9-5-17-11-21-14-22-17/h10-11,14H,3-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: JGGYZCDZMMEACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4,6-dimethyl-2-pyrimidinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15900746
• LogD (pH = 7.4): 1.0105581
• Log P: 1.0642442
• 摩尔折射率: 105.0326 cm^3
• 极化性: 39.630928 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4