2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 572327
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O4/c1-15(22)6-7-18(8-11(15)19)14(21)12-16-10-5-3-2-4-9(10)13(20)17-12/h2-5,11,19,22H,6-8H2,1H3,(H,16,17,20)/t11-,15+/m0/s1
• InChIKey: WYKXKBBIESMWGE-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.761371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.72032416
• LogD (pH = 7.4): -0.8540829
• Log P: -0.7182143
• 摩尔折射率: 80.26 cm^3
• 极化性: 29.678032 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.09
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 1