1'-(3-methoxypyrazin-2-yl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 751055
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c(nccn1)OC)CCC2
• Canonical SMILES: COc1nccnc1N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H20N4O2/c1-21-14-7-4-3-6-13(14)18(17(21)23)8-5-11-22(12-18)15-16(24-2)20-10-9-19-15/h3-4,6-7,9-10H,5,8,11-12H2,1-2H3
• InChIKey: IGUKLZSGWBQTEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.23
• 极化表面积: 58.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9210951
• LogD (pH = 7.4): 1.9211465
• Log P: 1.9211471
• 摩尔折射率: 91.4221 cm^3
• 极化性: 34.426785 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2