1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 365744
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCc3c([nH]nc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H28N4O2/c1-15-20(16(2)24-23-15)10-11-21(27)26-13-17-8-9-19(26)14-25(12-17)22(28)18-6-4-3-5-7-18/h3-7,17,19H,8-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: HZJLKKGVCZSYOQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8259351
• LogD (pH = 7.4): 1.829319
• Log P: 1.8293623
• 摩尔折射率: 109.824 cm^3
• 极化性: 41.25549 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4