methyl N-(1-oxo-1-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}propan-2-yl)carbamate

• ChemBase编号: 775180
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C(NC(=O)OC)C)CC2
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C17H21N3O4/c1-11(18-16(23)24-2)14(21)20-9-7-17(8-10-20)12-5-3-4-6-13(12)19-15(17)22/h3-6,11H,7-10H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: AVAXQJRRQBHZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.978068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7238209
• LogD (pH = 7.4): 0.7238199
• Log P: 0.7238209
• 摩尔折射率: 88.3775 cm^3
• 极化性: 33.48796 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.91
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3