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

• ChemBase编号: 838967
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(cc(cc1)C)OC)CCC2
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-9-10-16(19(13-15)27-3)20(25)24-12-6-11-22(14-24)17-7-4-5-8-18(17)23(2)21(22)26/h4-5,7-10,13H,6,11-12,14H2,1-3H3
• InChIKey: JYBSICZUCFTGTP-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-methoxy-4-methylbenzoyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(2-methoxy-4-methylbenzoyl)-1-methylspiro[indole-3,3'-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): 2.870947
• LogD (pH = 7.4): 2.870947
• Log P: 2.870947
• 摩尔折射率: 104.5933 cm^3
• 极化性: 39.663036 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: 2.98
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2