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

• ChemBase编号: 745469
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-11-7-9-26-17(11)14-6-8-22(10-15(14)23)19(25)16-12-4-2-3-5-13(12)18(24)21-20-16/h2-5,7,9,14-15,23H,6,8,10H2,1H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: VWXIWQLYLVKAAO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.80939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.135578
• LogD (pH = 7.4): 2.1354299
• Log P: 2.1355798
• 摩尔折射率: 99.4632 cm^3
• 极化性: 37.183834 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: 1.11
• LOG S: -2.85
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2