1-[(1S,5R)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 758783
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-15(2)25(22-14)19-6-4-5-18(10-19)21(27)24-12-17-7-8-20(24)13-23(11-17)16(3)26/h4-6,9-10,17,20H,7-8,11-13H2,1-3H3/t17-,20+/m0/s1
• InChIKey: BJYZFADMGIYRCB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3307742
• LogD (pH = 7.4): 1.3320718
• Log P: 1.3320884
• 摩尔折射率: 105.1754 cm^3
• 极化性: 40.086487 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2