(1S,5R)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 410906
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cn(nc3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)8-9-23-17-6-5-16(19(23)25)12-22(13-17)18(24)7-4-15-10-20-21(3)11-15/h8,10-11,16-17H,4-7,9,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SWXWVBQHDJRWLN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2426444
• LogD (pH = 7.4): 1.2427468
• Log P: 1.2427481
• 摩尔折射率: 109.1485 cm^3
• 极化性: 37.245476 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5