1'-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 844028
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)Cn1c(=O)nccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)Cn1cccnc1=O
• InChI: InChI=1S/C18H18N4O3/c23-15(11-21-10-4-8-19-17(21)25)22-9-3-7-18(12-22)13-5-1-2-6-14(13)20-16(18)24/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,20,24)
• InChIKey: YUFMDWPQECVUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(2-oxopyrimidin-1-yl)acetyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-oxopyrimidin-1(2H)-yl)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.178742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07555482
• LogD (pH = 7.4): 0.075554214
• Log P: 0.07555491
• 摩尔折射率: 92.7189 cm^3
• 极化性: 34.37587 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2