(3aR,6aR)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 652921
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(c(nn1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nnc(n1C)C
• InChI: InChI=1S/C13H21N5O4S/c1-9-14-15-11(16(9)2)6-17-4-10-5-18(23(3,21)22)8-13(10,7-17)12(19)20/h10H,4-8H2,1-3H3,(H,19,20)/t10-,13-/m1/s1
• InChIKey: RGUNXBQYTZELDS-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8891885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.438351
• LogD (pH = 7.4): -5.901903
• Log P: -5.429723
• 摩尔折射率: 83.9779 cm^3
• 极化性: 32.43887 Å^3
• 极化表面积: 108.63 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: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -4.61
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3