1-(2-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 730928
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)C(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O3/c1-21(2,3)20-19-14(13-6-4-5-7-15(13)22-19)10-11-24(20)18(28)12-25-17(27)9-8-16(26)23-25/h4-9,20,22H,10-12H2,1-3H3,(H,23,26)
• InChIKey: FQKFHEMPFQCSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• 别名: 1-[2-(1-tert-butyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.723312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5933018
• LogD (pH = 7.4): 1.5931214
• Log P: 1.5933042
• 摩尔折射率: 105.947 cm^3
• 极化性: 41.390076 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 3.05
• LOG S: -4.2
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3