1-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 853989
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCN3C(=O)CCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCN1CCCC1=O
• InChI: InChI=1S/C19H25N5O3/c25-17-2-1-8-22(17)9-5-18(26)24-12-14-3-4-15(24)13-23(11-14)19(27)16-10-20-6-7-21-16/h6-7,10,14-15H,1-5,8-9,11-13H2/t14-,15+/m0/s1
• InChIKey: QJSCEDZKWHHTHY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}pyrrolidin-2-one
• 别名: 1-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5517483
• LogD (pH = 7.4): -1.5517477
• Log P: -1.5517477
• 摩尔折射率: 97.6816 cm^3
• 极化性: 37.464455 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.33
• LOG S: -2.08
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4