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

• ChemBase编号: 472603
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N6O2/c1-2-17-22-7-14(8-23-17)18(26)25-11-13-3-4-15(25)12-24(10-13)19(27)16-9-20-5-6-21-16/h5-9,13,15H,2-4,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: TVNZGBIVFSGIRE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19023809
• LogD (pH = 7.4): -0.19022587
• Log P: -0.19022572
• 摩尔折射率: 98.9728 cm^3
• 极化性: 37.113903 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.51
• LOG S: -1.89
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3