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

• ChemBase编号: 600693
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nccc(c1)OC)CC2
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H23N3O2/c1-22-18-6-4-3-5-17(18)20(19(22)24)8-11-23(12-9-20)14-15-13-16(25-2)7-10-21-15/h3-7,10,13H,8-9,11-12,14H2,1-2H3
• InChIKey: XIOYSINXHNCWRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.036898315
• LogD (pH = 7.4): 1.4727942
• Log P: 1.7088219
• 摩尔折射率: 96.6979 cm^3
• 极化性: 37.52955 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3