(3aR,6aR)-2-(ethanesulfonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 381594
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c1-2-23(21,22)18-9-13-8-17(7-12-3-5-16-6-4-12)10-15(13,11-18)14(19)20/h3-6,13H,2,7-11H2,1H3,(H,19,20)/t13-,15-/m1/s1
• InChIKey: ZLYKXXFOTDKGLA-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(ethanesulfonyl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(ethanesulfonyl)-5-(pyridin-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(ethylsulfonyl)-5-(4-pyridinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7760608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.54758
• LogD (pH = 7.4): -3.5832698
• Log P: -3.5451307
• 摩尔折射率: 84.858 cm^3
• 极化性: 33.809536 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: 0.23
• LOG S: -3.95
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4