1-methyl-1'-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 578701
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nc(ncc1)C(C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1ccnc(n1)C(C)C)cccc2
• InChI: InChI=1S/C21H26N4O/c1-15(2)19-22-11-8-16(23-19)14-25-12-9-21(10-13-25)17-6-4-5-7-18(17)24(3)20(21)26/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: NJVJQODXRHRBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-1-methylspiro[indole-3,4'-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): 1.2475287
• LogD (pH = 7.4): 2.7669256
• Log P: 2.999092
• 摩尔折射率: 102.8817 cm^3
• 极化性: 39.57328 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3