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

• ChemBase编号: 794588
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4S/c1-12-4-3-5-14(17-12)6-7-18-8-13-9-19(24(2,22)23)11-16(13,10-18)15(20)21/h3-5,13H,6-11H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: GTGHLVKYMFHGPQ-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8024108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6421785
• LogD (pH = 7.4): -3.6226988
• Log P: -3.6124043
• 摩尔折射率: 88.7543 cm^3
• 极化性: 35.496304 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.08
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4