(3aR,6aR)-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 317713
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(nc(on1)CNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2)c1ncccn1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H19N7O2/c1-22-7-10-5-16-8-15(10,9-22)14(23)19-6-11-20-13(21-24-11)12-17-3-2-4-18-12/h2-4,10,16H,5-9H2,1H3,(H,19,23)/t10-,15-/m1/s1
• InChIKey: HLRLSXIFNHVFPN-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.490851
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.1783295
• LogD (pH = 7.4): -4.1109123
• Log P: -0.73805654
• 摩尔折射率: 107.9879 cm^3
• 极化性: 32.729427 Å^3
• 极化表面积: 109.07 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: 8
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.09
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4