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

• ChemBase编号: 733081
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1c(c(ccn1)OC)OC)CCC2
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H25N3O3/c1-23-17-8-5-4-7-15(17)21(20(23)25)10-6-12-24(14-21)13-16-19(27-3)18(26-2)9-11-22-16/h4-5,7-9,11H,6,10,12-14H2,1-3H3
• InChIKey: SRMITYJFQDKXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24482073
• LogD (pH = 7.4): 1.3710948
• Log P: 1.7070581
• 摩尔折射率: 103.0071 cm^3
• 极化性: 40.05108 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4