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

• ChemBase编号: 489047
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-9-22-19(10-21-15)20(25)24-13-17-7-8-18(24)14-23(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BCGHPKNFNPULOG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(5-methylpyrazin-2-yl)carbonyl]-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): -1.3084222
• LogD (pH = 7.4): 0.45509472
• Log P: 1.4947927
• 摩尔折射率: 97.3196 cm^3
• 极化性: 37.534492 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: 1.53
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3