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

• ChemBase编号: 539571
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-8-9-16(19(14-15)27-3)20(25)24-12-10-22(11-13-24)17-6-4-5-7-18(17)23(2)21(22)26/h4-9,14H,10-13H2,1-3H3
• InChIKey: HMBPXSNVBZSCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methoxy-4-methylbenzoyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(2-methoxy-4-methylbenzoyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2-methoxy-4-methylbenzoyl)-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): 2.7150393
• LogD (pH = 7.4): 2.7150395
• Log P: 2.7150395
• 摩尔折射率: 104.7473 cm^3
• 极化性: 39.663216 Å^3
• 极化表面积: 49.85 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: 2.92
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2