2-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 487381
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-6-9-21(27)25(23-15)14-22(28)24-11-10-19(20(26)13-24)18-8-7-16-4-2-3-5-17(16)12-18/h2-9,12,19-20,26H,10-11,13-14H2,1H3/t19-,20+/m0/s1
• InChIKey: ZSODFFMETGMNRS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.43085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3088874
• LogD (pH = 7.4): 1.3088874
• Log P: 1.3088874
• 摩尔折射率: 107.5546 cm^3
• 极化性: 41.990437 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.33
• LOG S: -3.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3