2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 699127
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C23H21N3O2/c27-21(16-26-22(28)19-7-3-1-6-18(19)15-24-26)25-13-11-23(12-14-25)10-9-17-5-2-4-8-20(17)23/h1-10,15H,11-14,16H2
• InChIKey: XYYQJKVHCIGIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)phthalazin-1-one
• 别名: 2-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.673668
• LogD (pH = 7.4): 2.673668
• Log P: 2.673668
• 摩尔折射率: 110.3907 cm^3
• 极化性: 40.733997 Å^3
• 极化表面积: 52.98 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: 0.86
• LOG S: -2.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2