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

• ChemBase编号: 587421
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H22N4O3/c1-14-8-17-9-16(3-5-20(17)29-14)21(27)26-12-15-2-4-18(26)13-25(11-15)22(28)19-10-23-6-7-24-19/h3,5-10,15,18H,2,4,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: UZYHQZQPBLPUPC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methyl-1-benzofuran-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-1-benzofuran-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-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): 1.0787026
• LogD (pH = 7.4): 1.0787029
• Log P: 1.0787029
• 摩尔折射率: 107.048 cm^3
• 极化性: 41.383533 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.55
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2