(1S,5R)-3-benzoyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 561752
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cn(nc1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)25-13-18(10-22-25)21(27)24-12-16-8-9-19(24)14-23(11-16)20(26)17-6-4-3-5-7-17/h3-7,10,13,15-16,19H,8-9,11-12,14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: NUBZUCDNMDAGFX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(1-isopropylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-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): 1.9707435
• LogD (pH = 7.4): 1.9707556
• Log P: 1.9707558
• 摩尔折射率: 115.8138 cm^3
• 极化性: 39.286488 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3