1-methyl-1'-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 420514
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCn1c(=O)cccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)N(c1c2cccc1)C)CCn1ccccc1=O
• InChI: InChI=1S/C21H23N3O3/c1-22-17-8-3-2-7-16(17)21(20(22)27)11-6-13-24(15-21)19(26)10-14-23-12-5-4-9-18(23)25/h2-5,7-9,12H,6,10-11,13-15H2,1H3
• InChIKey: LQUNNGLSHORAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(2-oxopyridin-1-yl)propanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(2-oxopyridin-1(2H)-yl)propanoyl]spiro[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): 0.8399019
• LogD (pH = 7.4): 0.83990204
• Log P: 0.83990204
• 摩尔折射率: 103.5007 cm^3
• 极化性: 38.899475 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.09
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3