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

• ChemBase编号: 472781
• 分子式: C15H23N5O5S
• 平均质量: 385.43862
• 单一同位素质量: 385.14198986
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CC(=O)Nc1c(nn(c1)C)C)C(=O)O
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H23N5O5S/c1-10-12(6-18(2)17-10)16-13(21)7-19-4-11-5-20(26(3,24)25)9-15(11,8-19)14(22)23/h6,11H,4-5,7-9H2,1-3H3,(H,16,21)(H,22,23)/t11-,15-/m1/s1
• InChIKey: NPPQICKGZYXGQE-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7100646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.059838
• LogD (pH = 7.4): -5.5417023
• Log P: -5.0490355
• 摩尔折射率: 105.3867 cm^3
• 极化性: 36.373875 Å^3
• 极化表面积: 124.84 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: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.29
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 4