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

• ChemBase编号: 596462
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2)N(c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)N(c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-23(16-5-3-2-4-6-16)20(27)25-13-15-7-8-17(25)14-24(12-15)19(26)18-11-21-9-10-22-18/h2-6,9-11,15,17H,7-8,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: MGBIERGNWJUBEY-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6376086
• LogD (pH = 7.4): 0.6376088
• Log P: 0.6376088
• 摩尔折射率: 100.6344 cm^3
• 极化性: 38.435173 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2