3-chloro-5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 661758
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c(c1)Cl)C1CCC1
• InChI: InChI=1S/C18H22ClN3O3/c19-15-6-13(7-20-16(15)23)18(25)22-9-11-4-5-14(22)10-21(8-11)17(24)12-2-1-3-12/h6-7,11-12,14H,1-5,8-10H2,(H,20,23)/t11-,14+/m0/s1
• InChIKey: NERFQSHUEAZBGN-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6215031
• LogD (pH = 7.4): 0.6160912
• Log P: 0.6215759
• 摩尔折射率: 94.5943 cm^3
• 极化性: 36.03286 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.95
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2