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

• ChemBase编号: 404503
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H23N3O5S/c1-10-4-17-13(11(2)14(10)20)7-18-5-12-6-19(25(3,23)24)9-16(12,8-18)15(21)22/h4,12H,5-9H2,1-3H3,(H,17,20)(H,21,22)/t12-,16-/m1/s1
• InChIKey: QFBOLJISKJRIDX-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9493499
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.809486
• LogD (pH = 7.4): -3.955777
• Log P: -3.8100288
• 摩尔折射率: 92.962 cm^3
• 极化性: 36.20429 Å^3
• 极化表面积: 107.02 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: 0.28
• LOG S: -5.51
• 极化表面积: 110.78 Å^2
• 可自由旋转的化学键: 3