(1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 683584
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nccc3C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cn1nccc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-7-9-21-24(14)13-18(25)22-10-15-5-6-17(12-22)23(19(15)26)11-16-4-2-3-8-20-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PVBWKCWEURXOQF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(5-methylpyrazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.047006927
• LogD (pH = 7.4): 0.06477093
• Log P: 0.06500235
• 摩尔折射率: 107.2895 cm^3
• 极化性: 36.98853 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.2
• LOG S: -1.96
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4