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

• ChemBase编号: 761743
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(=O)C1)C(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H29N3O3/c1-21(2,3)25-14-15(13-18(25)26)19(27)24-11-9-22(10-12-24)16-7-5-6-8-17(16)23(4)20(22)28/h5-8,15H,9-14H2,1-4H3
• InChIKey: VEOWEKIALBTCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-tert-butyl-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): 0.80513865
• LogD (pH = 7.4): 0.80513895
• Log P: 0.805139
• 摩尔折射率: 106.9748 cm^3
• 极化性: 41.225735 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: 1.93
• LOG S: -3.64
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2