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

• ChemBase编号: 666492
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N3O3S/c1-11-7-9-26-16(11)13-6-8-22(10-15(13)23)19(25)17-20-14-5-3-2-4-12(14)18(24)21-17/h2-5,7,9,13,15,23H,6,8,10H2,1H3,(H,20,21,24)/t13-,15-/m1/s1
• InChIKey: QWWLEWRBVBXJJB-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7615666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0718772
• LogD (pH = 7.4): 1.9381677
• Log P: 2.0739863
• 摩尔折射率: 100.8568 cm^3
• 极化性: 37.181606 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: 0.92
• LOG S: -2.68
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2