N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 559504
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)ncoc1C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ncoc1C
• InChI: InChI=1S/C13H20N4O2/c1-9-12(14-8-19-9)13(18)15-10-5-11-7-16(2)3-4-17(11)6-10/h8,10-11H,3-7H2,1-2H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: SNOCWWUIXSZJLM-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.353582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.432669
• LogD (pH = 7.4): -1.6814803
• Log P: -0.55140173
• 摩尔折射率: 71.8262 cm^3
• 极化性: 27.278376 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.25
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2