1-methyl-1'-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 588527
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1nn(c(=O)cc1)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1ccc(=O)n(n1)C)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-21-15-7-4-3-6-13(15)19(18(21)26)10-5-11-23(12-19)17(25)14-8-9-16(24)22(2)20-14/h3-4,6-9H,5,10-12H2,1-2H3
• InChIKey: PJUXDKLRPJCNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(1-methyl-6-oxopyridazine-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]spiro[indole-3,3'-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): 0.77074057
• LogD (pH = 7.4): 0.7707406
• Log P: 0.7707406
• 摩尔折射率: 96.9037 cm^3
• 极化性: 36.20927 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.05
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1