1'-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 620602
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H22N4O3/c1-12-14(18(26)22-13(2)21-12)11-17(25)24-9-7-20(8-10-24)15-5-3-4-6-16(15)23-19(20)27/h3-6H,7-11H2,1-2H3,(H,23,27)(H,21,22,26)
• InChIKey: VHQFLYLNVCHTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.217138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07717678
• LogD (pH = 7.4): 0.07144752
• Log P: 0.077260666
• 摩尔折射率: 102.6051 cm^3
• 极化性: 38.04539 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.53
• LOG S: -3.18
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2