5-(dimethylamino)-2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 359924
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-23(2)17-13-19(26)25(22-14-17)15-20(27)24-11-9-21(10-12-24)8-7-16-5-3-4-6-18(16)21/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: POYYYLGYLHURSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.6151085
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0624292
• LogD (pH = 7.4): 1.0624294
• Log P: 1.0624294
• 摩尔折射率: 107.8683 cm^3
• 极化性: 39.63295 Å^3
• 极化表面积: 56.22 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: 0.22
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3