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

• ChemBase编号: 657406
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1[nH]nc(c1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(c1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4S/c1-9-3-11(15-14-9)6-16-4-10-5-17(22(2,20)21)8-13(10,7-16)12(18)19/h3,10H,4-8H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1
• InChIKey: HPKXPUDFWZDFLH-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0096607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.472045
• LogD (pH = 7.4): -4.6239076
• Log P: -4.473005
• 摩尔折射率: 80.2989 cm^3
• 极化性: 31.503464 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -3.69
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3