(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 376051
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)cccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)8-10-22-16-7-6-15(19(22)25)11-21(12-16)18(24)13-20-9-4-3-5-17(20)23/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KGLQOCQFUPQKMR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(2-oxopyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(2-oxo-1(2H)-pyridinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.27203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47784635
• LogD (pH = 7.4): 0.47784662
• Log P: 0.47784662
• 摩尔折射率: 97.3051 cm^3
• 极化性: 36.454403 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.68
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4