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

• ChemBase编号: 647628
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H21N5O3S/c1-22(20,21)18-6-10-4-14-7-13(10,8-18)12(19)16-3-2-11-5-15-9-17-11/h5,9-10,14H,2-4,6-8H2,1H3,(H,15,17)(H,16,19)/t10-,13-/m1/s1
• InChIKey: AKKKXORQOGMRKA-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.8952913
• LogD (pH = 7.4): -5.7513585
• Log P: -2.872857
• 摩尔折射率: 80.6987 cm^3
• 极化性: 32.24383 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.12
• LOG S: -3.0
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4