(3S)-1,3-dimethyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 631130
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1CC(C)C)c1cnc(N2[C@H](C(=O)N(CC2)C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCN(C(=O)[C@@H]1C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)9-14-19-16(24-20-14)13-5-6-15(18-10-13)22-8-7-21(4)17(23)12(22)3/h5-6,10-12H,7-9H2,1-4H3/t12-/m0/s1
• InChIKey: VCHSWEYMYFMIKI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• 别名: (3S*)-4-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.729902
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.820173
• LogD (pH = 7.4): 2.882681
• Log P: 2.8835418
• 摩尔折射率: 102.9869 cm^3
• 极化性: 34.78875 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3