(1S,5R)-6-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 616935
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-28-10-9-26-18(11-15(2)23-26)19(27)25-13-16-5-6-17(25)14-24(12-16)20-21-7-4-8-22-20/h4,7-8,11,16-17H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: FHMTWLAMRWZIJL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1216439
• LogD (pH = 7.4): 1.1238751
• Log P: 1.1239036
• 摩尔折射率: 119.0746 cm^3
• 极化性: 40.128937 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.54
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6