(3aS,6aS)-2-cyclopropanecarbonyl-5-[ethyl(methyl)sulfamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 733660
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(CC)C)C1)CN(C2)C(=O)C1CC1)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C14H23N3O5S/c1-3-15(2)23(21,22)17-7-11-6-16(12(18)10-4-5-10)8-14(11,9-17)13(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: YASWVOFSMQITNP-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[ethyl(methyl)sulfamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[ethyl(methyl)sulfamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-{[ethyl(methyl)amino]sulfonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9408822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0426288
• LogD (pH = 7.4): -4.6682677
• Log P: -1.476234
• 摩尔折射率: 82.517 cm^3
• 极化性: 33.05674 Å^3
• 极化表面积: 98.23 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: 1.08
• LOG S: -2.64
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3