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

• ChemBase编号: 402773
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: Clc1ccc(=O)n(n1)CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20ClN3O3/c22-19-7-8-20(27)25(23-19)13-21(28)24-10-9-17(18(26)12-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11,17-18,26H,9-10,12-13H2/t17-,18+/m0/s1
• InChIKey: BZOLLWJOMQYESY-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7447581
• LogD (pH = 7.4): 1.7447581
• Log P: 1.7447581
• 摩尔折射率: 107.862 cm^3
• 极化性: 41.992195 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: 0.55
• LOG S: -2.57
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3