6-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 712755
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCC3=NNC(=O)CC3)CC2)O)c(ccs1)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H23N3O3S/c1-11-7-9-24-17(11)13-6-8-20(10-14(13)21)16(23)5-3-12-2-4-15(22)19-18-12/h7,9,13-14,21H,2-6,8,10H2,1H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: DBFDCSIRYRKJGZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.883159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7434514
• LogD (pH = 7.4): 0.7435013
• Log P: 0.7435148
• 摩尔折射率: 91.9327 cm^3
• 极化性: 35.20933 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4