2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 756677
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H24N6O3/c26-16-2-5-19(10-24(16)7-3-14-8-20-12-22-14)4-1-6-25(11-19)18(28)15-9-21-13-23-17(15)27/h8-9,12-13H,1-7,10-11H2,(H,20,22)(H,21,23,27)
• InChIKey: ZEBAAAYJXLQBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.154526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1543033
• LogD (pH = 7.4): -1.423919
• Log P: -1.3651916
• 摩尔折射率: 101.3018 cm^3
• 极化性: 38.60954 Å^3
• 极化表面积: 110.76 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: 2
• Log P: -2.13
• LOG S: -1.49
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 4