(3aR,6aR)-2-cyclopentyl-5-(2-methanesulfonamidoacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 841709
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CNS(=O)(=O)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N3O5S/c1-24(22,23)16-6-13(19)18-8-11-7-17(12-4-2-3-5-12)9-15(11,10-18)14(20)21/h11-12,16H,2-10H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: DLCTWYZRGQZQIX-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0498672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3137555
• LogD (pH = 7.4): -4.3135653
• Log P: -4.3129125
• 摩尔折射率: 86.7466 cm^3
• 极化性: 34.879185 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 0.07
• LOG S: -3.19
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4