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

• ChemBase编号: 780460
• 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)Nc3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H23N5O2/c1-14-3-2-4-16(9-14)23-20(27)25-12-15-5-6-17(25)13-24(11-15)19(26)18-10-21-7-8-22-18/h2-4,7-10,15,17H,5-6,11-13H2,1H3,(H,23,27)/t15-,17+/m0/s1
• InChIKey: SIWNAMBAGOCBMX-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2869639
• LogD (pH = 7.4): 1.2869637
• Log P: 1.2869642
• 摩尔折射率: 102.5597 cm^3
• 极化性: 38.360355 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2