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

• ChemBase编号: 328335
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CC(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C17H23N3O5S/c1-26(24,25)20-9-14-8-19(11-17(14,12-20)16(22)23)10-15(21)18-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,18,21)(H,22,23)/t14-,17-/m1/s1
• InChIKey: KJFRJVKFQRTEBS-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.852801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9223123
• LogD (pH = 7.4): -4.1558604
• Log P: -3.9209604
• 摩尔折射率: 94.946 cm^3
• 极化性: 37.77805 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5