1-methyl-1'-(9H-purin-6-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 728099
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c3c([nH]cn3)ncn1)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)c1ncnc3c1nc[nH]3)cccc2
• InChI: InChI=1S/C18H18N6O/c1-23-13-6-3-2-5-12(13)18(17(23)25)7-4-8-24(9-18)16-14-15(20-10-19-14)21-11-22-16/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,19,20,21,22)
• InChIKey: QNOOBZZAHHZPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(9H-purin-6-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(9H-purin-6-yl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(9H-purin-6-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.839787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5397358
• LogD (pH = 7.4): 1.6451434
• Log P: 1.6499156
• 摩尔折射率: 94.4866 cm^3
• 极化性: 35.561825 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1