1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 462513
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H23N5O2/c1-3-21-19-22-12-14(13-23-19)17(26)25-10-8-20(9-11-25)15-6-4-5-7-16(15)24(2)18(20)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: GSGGRWCLZJQHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.322092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9440637
• LogD (pH = 7.4): 0.94415
• Log P: 0.94415104
• 摩尔折射率: 104.7956 cm^3
• 极化性: 38.43346 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3