(3aS,6aS)-2-(dimethylsulfamoyl)-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 671977
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)Cc1ncccn1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)N(C)C)Cc1ncccn1
• InChI: InChI=1S/C14H21N5O4S/c1-17(2)24(22,23)19-7-11-6-18(8-12-15-4-3-5-16-12)9-14(11,10-19)13(20)21/h3-5,11H,6-10H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: LCBINXUUXVWMHH-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(pyrimidin-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)sulfonyl]-5-(2-pyrimidinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6626585
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.02584
• LogD (pH = 7.4): -4.723589
• Log P: -3.981943
• 摩尔折射率: 86.8856 cm^3
• 极化性: 34.49654 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: -1.52
• LOG S: -3.87
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3