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

• ChemBase编号: 720256
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)7-8-21-15-5-3-14(18(21)24)10-20(11-15)17(23)13-4-6-16(22)19-9-13/h4,6-7,9,14-15H,3,5,8,10-11H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: OAJXIKVXIHWFJB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2112363
• LogD (pH = 7.4): 0.21099113
• Log P: 0.21124113
• 摩尔折射率: 92.323 cm^3
• 极化性: 34.617836 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.07
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3