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

• ChemBase编号: 578103
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)6-11-22-16-5-4-15(18(22)24)12-20(13-16)17(23)7-10-21-9-3-8-19-21/h3,6,8-9,15-16H,4-5,7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PDDKAPJTBNRJLH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[3-(1H-pyrazol-1-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): 0.875292
• LogD (pH = 7.4): 0.8754256
• Log P: 0.87542725
• 摩尔折射率: 104.0239 cm^3
• 极化性: 35.4882 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: 1.64
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5