1'-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 464535
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(=O)CC1)CC)CC2
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-23-14-15(8-9-18(23)25)19(26)24-12-10-21(11-13-24)16-6-4-5-7-17(16)22(2)20(21)27/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: HLNHJZIXCIZYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-ethyl-6-oxopiperidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-6-oxo-3-piperidinyl)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): 0.55255526
• LogD (pH = 7.4): 0.5525559
• Log P: 0.5525559
• 摩尔折射率: 102.5188 cm^3
• 极化性: 39.38784 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: 1.62
• LOG S: -3.28
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2