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

• ChemBase编号: 735586
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3nccc3C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C16H24N4O3/c1-12-5-6-17-20(12)11-15(21)18-9-13-3-4-14(10-18)19(16(13)22)7-8-23-2/h5-6,13-14H,3-4,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: AGQWMQBZIFYHRE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.5705686
• LogD (pH = 7.4): -0.5702498
• Log P: -0.57024574
• 摩尔折射率: 96.3995 cm^3
• 极化性: 32.706593 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5