2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 402373
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(=O)n(CC(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)cccn1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)Cn1cccnc1=O
• InChI: InChI=1S/C20H26N6O3/c27-17-2-4-20(14-26(17)9-3-16-12-21-15-23-16)5-10-24(11-6-20)18(28)13-25-8-1-7-22-19(25)29/h1,7-8,12,15H,2-6,9-11,13-14H2,(H,21,23)
• InChIKey: IMMYJUMOQTUIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(2-oxopyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.1015005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2843273
• LogD (pH = 7.4): -1.5473124
• Log P: -1.4953065
• 摩尔折射率: 106.5824 cm^3
• 极化性: 40.440674 Å^3
• 极化表面积: 101.97 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: -1.06
• LOG S: -2.51
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 5