(3aR,6aR)-2-[2-(3,4-dimethylphenoxy)ethyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 618950
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCOc1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O5S/c1-13-4-5-16(8-14(13)2)25-7-6-19-9-15-10-20(26(3,23)24)12-18(15,11-19)17(21)22/h4-5,8,15H,6-7,9-12H2,1-3H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: CNGPIENJLFFJEF-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8684084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8906035
• LogD (pH = 7.4): -1.9086424
• Log P: -1.890564
• 摩尔折射率: 98.1645 cm^3
• 极化性: 38.902092 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.14
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5