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

• ChemBase编号: 471343
• 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)C)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H27N3O3/c1-15(25)24-11-5-6-16(14-24)19(26)23-12-9-21(10-13-23)17-7-3-4-8-18(17)22(2)20(21)27/h3-4,7-8,16H,5-6,9-14H2,1-2H3
• InChIKey: LLFKYVJEBNOBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-acetylpiperidine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-acetylpiperidine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-acetyl-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): 0.37454182
• LogD (pH = 7.4): 0.37454247
• Log P: 0.3745425
• 摩尔折射率: 102.4159 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: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1