1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 586091
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(CC(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-18-12-23(21(28)13-24-20(27)8-7-19(26)22-24)10-9-17(18)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11,17-18,25H,9-10,12-13H2,(H,22,26)/t17-,18+/m0/s1
• InChIKey: DICTUWVDBNPDSL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3918204
• LogD (pH = 7.4): 0.39150813
• Log P: 0.39182436
• 摩尔折射率: 103.7686 cm^3
• 极化性: 40.630676 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.02
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3