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

• ChemBase编号: 838002
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: Cc1nccc(c1)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H19N3O4S/c1-10-5-12(3-4-15-10)16-6-11-7-17(22(2,20)21)9-14(11,8-16)13(18)19/h3-5,11H,6-9H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: BXIKZVRGBSPXBU-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7284174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.701854
• LogD (pH = 7.4): -2.7157798
• Log P: -2.7054982
• 摩尔折射率: 80.463 cm^3
• 极化性: 31.542381 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.77
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2