2-oxo-N-propyl-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide

• ChemBase编号: 578447
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)NCCC)CCC2
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C16H21N3O2/c1-2-9-17-15(21)19-10-5-8-16(11-19)12-6-3-4-7-13(12)18-14(16)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,17,21)(H,18,20)
• InChIKey: FAEJDHFRLMEAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-propyl-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide
• IUPAC传统名: 2-oxo-N-propyl-1H-spiro[indole-3,3'-piperidine]-1'-carboxamide
• 别名: 2-oxo-N-propyl-1,2-dihydro-1'H-spiro[indole-3,3'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1753845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5664169
• LogD (pH = 7.4): 1.5664165
• Log P: 1.5664171
• 摩尔折射率: 82.1485 cm^3
• 极化性: 30.829107 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2