9-(2,6-dimethylpyrimidine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 340832
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H28N6O2/c1-15-11-18(25-16(2)24-15)20(29)26-9-6-21(7-10-26)5-3-19(28)27(13-21)8-4-17-12-22-14-23-17/h11-12,14H,3-10,13H2,1-2H3,(H,22,23)
• InChIKey: CNBUUXGGUUNCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethylpyrimidin-4-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): -0.62432235
• LogD (pH = 7.4): 0.19541888
• Log P: 0.24932668
• 摩尔折射率: 109.3447 cm^3
• 极化性: 41.35851 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.2
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4