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

• ChemBase编号: 709438
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(CC(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)[nH]c(=O)ccc1=O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H19N3O4S/c1-10-5-7-24-16(10)11-4-6-18(8-12(11)20)15(23)9-19-14(22)3-2-13(21)17-19/h2-3,5,7,11-12,20H,4,6,8-9H2,1H3,(H,17,21)/t11-,12-/m1/s1
• InChIKey: ZCFLDLKHHUKSMC-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.262233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17135628
• LogD (pH = 7.4): -0.17187762
• Log P: -0.17134961
• 摩尔折射率: 89.3047 cm^3
• 极化性: 33.66948 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: 1.33
• LOG S: -2.88
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3