4-{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: 673327
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1([C@H]2[C@@H](CN(C(=O)Cc3c(=O)[nH][nH]c(=O)c3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H19N3O4S/c1-9-3-5-24-15(9)11-2-4-19(8-12(11)20)14(22)7-10-6-13(21)17-18-16(10)23/h3,5-6,11-12,20H,2,4,7-8H2,1H3,(H,17,21)(H,18,23)/t11-,12-/m1/s1
• InChIKey: ZGUPWFZSEDYNIZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{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: 10.209707
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35313916
• LogD (pH = 7.4): -0.35372743
• Log P: -0.3531316
• 摩尔折射率: 88.9469 cm^3
• 极化性: 33.66948 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: 1.01
• LOG S: -2.61
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3