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

• ChemBase编号: 672689
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-3-12-4-5-14(18-6-12)8-19-15(21)16-10-17-7-13(16)9-20(11-16)24(2,22)23/h4-6,13,17H,3,7-11H2,1-2H3,(H,19,21)/t13-,16-/m1/s1
• InChIKey: KXLJUKCNXVKIBQ-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5340395
• LogD (pH = 7.4): -4.078183
• Log P: -1.2510821
• 摩尔折射率: 90.5298 cm^3
• 极化性: 36.237564 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.63
• LOG S: -1.86
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4