2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}acetamide

• ChemBase编号: 374346
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(CC(=O)N)CCC2
• Canonical SMILES: NC(=O)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C15H19N3O2/c1-17-12-6-3-2-5-11(12)15(14(17)20)7-4-8-18(10-15)9-13(16)19/h2-3,5-6H,4,7-10H2,1H3,(H2,16,19)
• InChIKey: RFPWCQNKUBCFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}acetamide
• IUPAC传统名: 2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}acetamide
• 别名: 2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.969417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8186653
• LogD (pH = 7.4): -0.211113
• Log P: 0.10516869
• 摩尔折射率: 76.054 cm^3
• 极化性: 29.375034 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.01
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2