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

• ChemBase编号: 405574
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ncc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C19H26N6O/c1-15-21-8-4-17(23-15)24-9-2-6-19(12-24)7-3-18(26)25(13-19)10-5-16-11-20-14-22-16/h4,8,11,14H,2-3,5-7,9-10,12-13H2,1H3,(H,20,22)
• InChIKey: UDMWYEPAFSFPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-4-pyrimidinyl)-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): -0.3346215
• LogD (pH = 7.4): 1.2991986
• Log P: 1.3873583
• 摩尔折射率: 100.8415 cm^3
• 极化性: 37.866756 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: 0.48
• LOG S: -2.19
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4