N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide

• ChemBase编号: 539786
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCC(=O)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H25N5O3/c1-21(2)16(24)5-6-17(25)23-11-13-3-4-14(23)12-22(10-13)18(26)15-9-19-7-8-20-15/h7-9,13-14H,3-6,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KFQCBNONKVBQJX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• 别名: N,N-dimethyl-4-oxo-4-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6688844
• LogD (pH = 7.4): -1.6688839
• Log P: -1.6688839
• 摩尔折射率: 94.8956 cm^3
• 极化性: 36.348248 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: -1.68
• LOG S: -1.7
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4