(1S,4S)-2-(3-chlorophenyl)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 646092
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1oc(nn1)c1occc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C18H15ClN4O3/c19-11-3-1-4-12(7-11)23-13-8-14(18(23)24)22(9-13)10-16-20-21-17(26-16)15-5-2-6-25-15/h1-7,13-14H,8-10H2/t13-,14-/m0/s1
• InChIKey: JGAMKPPNNONKBC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.385994
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3197637
• LogD (pH = 7.4): 1.4218253
• Log P: 1.4232948
• 摩尔折射率: 104.9713 cm^3
• 极化性: 36.438103 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4