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

• ChemBase编号: 680029
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nc(nc1)C(C)C)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1cnc(nc1C)C(C)C)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-14(2)19-23-12-16(15(3)24-19)20(27)26-11-7-10-22(13-26)17-8-5-6-9-18(17)25(4)21(22)28/h5-6,8-9,12,14H,7,10-11,13H2,1-4H3
• InChIKey: FXYFDCUAXWLTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5034008
• LogD (pH = 7.4): 2.503513
• Log P: 2.5035145
• 摩尔折射率: 108.1705 cm^3
• 极化性: 40.810154 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.85
• LOG S: -3.54
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2