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

• ChemBase编号: 593849
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-17-6-11(4-15-17)5-16-7-12-8-18(23(2,21)22)10-14(12,9-16)13(19)20/h4,6,12H,3,5,7-10H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: XOWNBFNCJNGITL-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.7543766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0500607
• LogD (pH = 7.4): -4.117007
• Log P: -4.0508084
• 摩尔折射率: 95.7945 cm^3
• 极化性: 33.326103 Å^3

Provided by Chembridge

• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -1.23
• LOG S: -4.03