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

• ChemBase编号: 829082
• 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)CCCn3cncc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ccnc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)7-10-23-17-6-5-16(19(23)25)12-22(13-17)18(24)4-3-9-21-11-8-20-14-21/h7-8,11,14,16-17H,3-6,9-10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RSZYWMNFZKOWCP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(imidazol-1-yl)butanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(3-methylbut-2-en-1-yl)-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): 0.3085696
• LogD (pH = 7.4): 0.7727362
• Log P: 0.8414345
• 摩尔折射率: 97.727 cm^3
• 极化性: 37.33224 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6