(3aR,6aR)-2-methanesulfonyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 474237
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: [C@]12(C(=O)N(Cc3n(ccn3)C)CCC)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: CCCN(C(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O3S/c1-4-6-20(10-14-18-5-7-19(14)2)15(22)16-11-17-8-13(16)9-21(12-16)25(3,23)24/h5,7,13,17H,4,6,8-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: AYNRYSKOJFVSLF-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5735373
• LogD (pH = 7.4): -4.63541
• Log P: -1.7914927
• 摩尔折射率: 94.9145 cm^3
• 极化性: 37.653683 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5