(1S,6R)-9-[3-(pyrazin-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 468424
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1nccnc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C14H18N4O2/c19-13-7-11-2-3-12(9-17-13)18(11)14(20)4-1-10-8-15-5-6-16-10/h5-6,8,11-12H,1-4,7,9H2,(H,17,19)/t11-,12+/m1/s1
• InChIKey: BGNKZIZCBSNBEI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(pyrazin-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(pyrazin-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3-pyrazin-2-ylpropanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.803282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3799251
• LogD (pH = 7.4): -1.3799206
• Log P: -1.3799205
• 摩尔折射率: 71.2599 cm^3
• 极化性: 27.949879 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3