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

• ChemBase编号: 400627
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O2/c1-14-19(15(2)24-23-14)7-8-20(27)26-12-16-5-6-18(26)13-25(11-16)21(28)17-4-3-9-22-10-17/h3-4,9-10,16,18H,5-8,11-13H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: SQLGLNGRJXRRSW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6033244
• LogD (pH = 7.4): 0.61158395
• Log P: 0.61168987
• 摩尔折射率: 107.6671 cm^3
• 极化性: 40.373337 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4