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

• ChemBase编号: 825988
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1nc(on1)CC(C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11(2)6-17-20-16(21-25-17)10-22-9-14-8-15(22)18(24)23(14)13-5-3-4-12(19)7-13/h3-5,7,11,14-15H,6,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: WIKZSWLOGAFVEC-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.386549
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1520581
• LogD (pH = 7.4): 3.1616502
• Log P: 3.161774
• 摩尔折射率: 95.5702 cm^3
• 极化性: 36.5412 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5