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

• ChemBase编号: 680821
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O2/c23-16(15-9-18-5-6-19-15)21-10-13-3-4-14(12-21)22(11-13)17(24)20-7-1-2-8-20/h5-6,9,13-14H,1-4,7-8,10-12H2/t13-,14+/m0/s1
• InChIKey: USHHRDVRRKKWOH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61455315
• LogD (pH = 7.4): -0.61455214
• Log P: -0.61455214
• 摩尔折射率: 88.3978 cm^3
• 极化性: 33.683643 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.81
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1