(3aS,6aS)-2-(2-cyclopentylacetyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 717593
• 分子式: C15H24N2O5S
• 平均质量: 344.42646
• 单一同位素质量: 344.14059288
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)CC1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C15H24N2O5S/c1-23(21,22)17-8-12-7-16(9-15(12,10-17)14(19)20)13(18)6-11-4-2-3-5-11/h11-12H,2-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: ZHPJQWKTCJXMAT-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9806755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2746801
• LogD (pH = 7.4): -3.91667
• Log P: -0.74660087
• 摩尔折射率: 82.9774 cm^3
• 极化性: 33.3507 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3