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

• ChemBase编号: 579087
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1ncc(nc1)O)CCC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H18N4O3/c1-21-14-6-3-2-5-12(14)18(17(21)25)7-4-8-22(11-18)16(24)13-9-20-15(23)10-19-13/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,20,23)
• InChIKey: GKJJEYDFZPSQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(5-hydroxypyrazine-2-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(5-hydroxypyrazin-2-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.695098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7565671
• LogD (pH = 7.4): 0.75443095
• Log P: 0.7565945
• 摩尔折射率: 90.6975 cm^3
• 极化性: 34.24944 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1