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

• ChemBase编号: 581673
• 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)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C13H21N5O4S/c1-9-14-11(16(2)15-9)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: NMPWDXSJIQQIRC-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(dimethyl-1H-1,2,4-triazol-5-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-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7279546
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.260335
• LogD (pH = 7.4): -4.7326746
• Log P: -4.248646
• 摩尔折射率: 94.1714 cm^3
• 极化性: 32.428894 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