4-{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: 704845
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C21H21N3O4/c25-18-12-24(20(27)11-16-10-19(26)22-23-21(16)28)8-7-17(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,17-18,25H,7-8,11-12H2,(H,22,26)(H,23,28)/t17-,18+/m0/s1
• InChIKey: VNWVKGPUIYCTAV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{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: 10.167061
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21003404
• LogD (pH = 7.4): 0.20938514
• Log P: 0.21004239
• 摩尔折射率: 103.4108 cm^3
• 极化性: 40.630676 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 2.09
• LOG S: -3.75
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3