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

• ChemBase编号: 563097
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)Cc1c(=O)[nH]c(nc1C)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H22N4O3/c1-12-14(18(26)22-13(2)21-12)10-17(25)24-9-5-8-20(11-24)15-6-3-4-7-16(15)23-19(20)27/h3-4,6-7H,5,8-11H2,1-2H3,(H,23,27)(H,21,22,26)
• InChIKey: NRFKRJNABPXLDL-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.217133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.233083
• LogD (pH = 7.4): 0.22735488
• Log P: 0.23316813
• 摩尔折射率: 102.4511 cm^3
• 极化性: 38.045227 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: 1.59
• LOG S: -3.23
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2