1'-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 364140
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(=O)C1)CC)CC2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-3-22-13-14(12-17(22)24)18(25)23-10-8-20(9-11-23)15-6-4-5-7-16(15)21(2)19(20)26/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: ATINCYIGDIQUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10798699
• LogD (pH = 7.4): 0.10798728
• Log P: 0.107987285
• 摩尔折射率: 97.9178 cm^3
• 极化性: 37.550713 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2