1-[(2S)-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 623722
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nc(no1)CN1CCN(CC1)C)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C14H23N5O2/c1-11(20)19-5-3-4-12(19)14-15-13(16-21-14)10-18-8-6-17(2)7-9-18/h12H,3-10H2,1-2H3/t12-/m0/s1
• InChIKey: OYACNADQBUGLIZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-1-yl]ethanone
• 别名: 1-({5-[(2S)-1-acetylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1466727
• LogD (pH = 7.4): -0.45370305
• Log P: -0.015429392
• 摩尔折射率: 80.2048 cm^3
• 极化性: 30.374798 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -1.75
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3