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

• ChemBase编号: 828422
• 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[C@@H]2N(Cc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C20H24N4O2/c1-26-19-5-3-2-4-16(19)13-23-11-15-6-7-17(23)14-24(12-15)20(25)18-10-21-8-9-22-18/h2-5,8-10,15,17H,6-7,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: XUERDEYRPKHOHF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxybenzyl)-3-(2-pyrazinylcarbonyl)-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): -0.8953214
• LogD (pH = 7.4): 0.7841212
• Log P: 1.2057513
• 摩尔折射率: 99.1913 cm^3
• 极化性: 38.287838 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