2-cyclohexyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 474448
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CC3CCCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CC1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(10-15-4-2-1-3-5-15)24-13-16-6-7-17(24)14-23(12-16)20(26)18-11-21-8-9-22-18/h8-9,11,15-17H,1-7,10,12-14H2/t16-,17+/m0/s1
• InChIKey: YTWYMXRVEUKNFI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(cyclohexylacetyl)-3-(2-pyrazinylcarbonyl)-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): 1.1679453
• LogD (pH = 7.4): 1.1679474
• Log P: 1.1679475
• 摩尔折射率: 98.164 cm^3
• 极化性: 38.03824 Å^3
• 极化表面积: 66.4 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: 1.57
• LOG S: -3.14
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3