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

• ChemBase编号: 343685
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1nc(ncc1)C(C)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)Cc1ccnc(n1)C(C)C)cccc2
• InChI: InChI=1S/C21H26N4O/c1-15(2)19-22-11-9-16(23-19)13-25-12-6-10-21(14-25)17-7-4-5-8-18(17)24(3)20(21)26/h4-5,7-9,11,15H,6,10,12-14H2,1-3H3
• InChIKey: JHMYGNHXDGRIMJ-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-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): 1.1474551
• LogD (pH = 7.4): 2.7895005
• Log P: 3.1450317
• 摩尔折射率: 102.7277 cm^3
• 极化性: 39.573112 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: 2.16
• LOG S: -3.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3