2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}propanamide

• ChemBase编号: 400979
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(C(=O)N)C)CC2
• Canonical SMILES: NC(=O)C(N1CCC2(CC1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(14(17)20)19-9-7-16(8-10-19)12-5-3-4-6-13(12)18(2)15(16)21/h3-6,11H,7-10H2,1-2H3,(H2,17,20)
• InChIKey: ORRSXOQHLKBUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}propanamide
• IUPAC传统名: 2-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}propanamide
• 别名: 2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.920191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3271409
• LogD (pH = 7.4): 0.24205242
• Log P: 0.51802546
• 摩尔折射率: 80.7019 cm^3
• 极化性: 31.2145 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: 0.64
• LOG S: -1.84
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2