(1S,5R)-N-benzyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 430890
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)NCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(18-11-21-8-9-22-18)24-12-16-6-7-17(14-24)25(13-16)20(27)23-10-15-4-2-1-3-5-15/h1-5,8-9,11,16-17H,6-7,10,12-14H2,(H,23,27)/t16-,17+/m0/s1
• InChIKey: ZHUQFBSRPCLLLY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-benzyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-benzyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-benzyl-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.5
• LOG S: -2.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.5727 cm^3
• 极化性: 38.445454 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.56762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48044702
• LogD (pH = 7.4): 0.4804474
• Log P: 0.48044744