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

• ChemBase编号: 851865
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(cccc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-4-3-5-16(2)19(15)14-24-11-17-6-7-18(24)13-25(12-17)21(26)20-10-22-8-9-23-20/h3-5,8-10,17-18H,6-7,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: OFMBIWCZGHKLJC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,6-dimethylphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,6-dimethylphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,6-dimethylbenzyl)-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): -0.5888237
• LogD (pH = 7.4): 1.1341838
• Log P: 2.3902652
• 摩尔折射率: 102.8105 cm^3
• 极化性: 39.29873 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3