(3aS,6aS)-2-[(2,4-dimethylphenyl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 355743
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-4-25(23,24)20-10-16-9-19(11-18(16,12-20)17(21)22)8-15-6-5-13(2)7-14(15)3/h5-7,16H,4,8-12H2,1-3H3,(H,21,22)/t16-,18-/m0/s1
• InChIKey: VWUXNNZSLIMPNQ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.165212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3021479
• LogD (pH = 7.4): -1.3081304
• Log P: -1.3012233
• 摩尔折射率: 97.0973 cm^3
• 极化性: 38.19111 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.2
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4