(1S,6R)-9-[2-(quinazolin-4-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 427948
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)COc1c2c(ncn1)cccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c22-15-7-11-5-6-12(8-18-15)21(11)16(23)9-24-17-13-3-1-2-4-14(13)19-10-20-17/h1-4,10-12H,5-9H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: BXLUAIXHJSUVHG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(quinazolin-4-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(quinazolin-4-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(quinazolin-4-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.866829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4654084
• LogD (pH = 7.4): 0.46577302
• Log P: 0.46577778
• 摩尔折射率: 85.6927 cm^3
• 极化性: 34.27579 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3