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

• ChemBase编号: 415890
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11(2)5-6-22-14-4-3-12(18(22)25)9-21(10-14)17(24)13-7-15(19)16(23)20-8-13/h5,7-8,12,14H,3-4,6,9-10H2,1-2H3,(H,20,23)/t12-,14+/m0/s1
• InChIKey: ZPIHRIZLPXTFKF-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8719555
• LogD (pH = 7.4): 0.86654294
• Log P: 0.8720268
• 摩尔折射率: 97.1143 cm^3
• 极化性: 36.498756 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: 0.37
• LOG S: -2.17
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3