(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 607659
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O2/c1-26-18-6-3-15(4-7-18)11-23-12-16-2-5-17(14-23)24(13-16)20(25)19-10-21-8-9-22-19/h3-4,6-10,16-17H,2,5,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: RMPSYWQKBLWYRO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0684377
• LogD (pH = 7.4): 0.66169333
• Log P: 1.2057513
• 摩尔折射率: 99.1913 cm^3
• 极化性: 38.28758 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4