(3aR,6aR)-2-methanesulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 748278
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N5O3S/c1-10-3-17-12(5-16-10)6-18-13(20)14-8-15-4-11(14)7-19(9-14)23(2,21)22/h3,5,11,15H,4,6-9H2,1-2H3,(H,18,20)/t11-,14-/m1/s1
• InChIKey: ZNSICZJSMJUCJL-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.528721
• LogD (pH = 7.4): -6.121761
• Log P: -3.2953744
• 摩尔折射率: 83.3222 cm^3
• 极化性: 33.551514 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.15
• LOG S: -3.11
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3