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

• ChemBase编号: 757434
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H28N6O2/c1-2-18-23-11-16(12-24-18)20(29)26-9-6-21(7-10-26)5-3-19(28)27(14-21)8-4-17-13-22-15-25-17/h11-13,15H,2-10,14H2,1H3,(H,22,25)
• InChIKey: KVIFTSWNEOIYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylpyrimidine-5-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyrimidine-5-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-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): -0.56310076
• LogD (pH = 7.4): 0.256549
• Log P: 0.31045562
• 摩尔折射率: 109.7521 cm^3
• 极化性: 41.43009 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.76
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5