6-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 403004
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C15H19N3O3S/c1-9-5-7-22-14(9)10-4-6-18(8-12(10)19)15(21)11-2-3-13(20)17-16-11/h5,7,10,12,19H,2-4,6,8H2,1H3,(H,17,20)/t10-,12-/m1/s1
• InChIKey: KZQIQEGHYVGIJL-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.641444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87824583
• LogD (pH = 7.4): 0.8782241
• Log P: 0.8782462
• 摩尔折射率: 82.8343 cm^3
• 极化性: 31.551355 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.64
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2