4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 765110
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H21N3O3/c1-16(2)10-20(9-8-17(16,3)23)14(21)13-11-6-4-5-7-12(11)18-15(22)19-13/h4-7,23H,8-10H2,1-3H3,(H,18,19,22)/t17-/m0/s1
• InChIKey: KAMCJUDASRQACC-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.065874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1848167
• LogD (pH = 7.4): 1.1839384
• Log P: 1.184828
• 摩尔折射率: 87.4899 cm^3
• 极化性: 32.884026 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.36
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 1