(1S,6R)-9-{2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 787480
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(c2c(nc1SCC(=O)N1[C@H]3CC(=O)NC[C@@H]1CC3)cccc2)O
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H18N4O3S/c22-14-7-10-5-6-11(8-18-14)21(10)15(23)9-25-17-19-13-4-2-1-3-12(13)16(24)20-17/h1-4,10-11H,5-9H2,(H,18,22)(H,19,20,24)/t10-,11+/m1/s1
• InChIKey: INVBBDVZPRBZMQ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[(4-hydroxyquinazolin-2-yl)thio]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.343764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3155409
• LogD (pH = 7.4): 1.315548
• Log P: 1.315553
• 摩尔折射率: 94.0629 cm^3
• 极化性: 37.285637 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3