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

• ChemBase编号: 437986
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(cc1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4S/c1-3-4-5-15-6-8-16(9-7-15)10-20-11-17-12-21(26(2,24)25)14-19(17,13-20)18(22)23/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
• InChIKey: APKMFEQCWAZBMY-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0190098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99007386
• LogD (pH = 7.4): -1.0029505
• Log P: -0.98965657
• 摩尔折射率: 100.9867 cm^3
• 极化性: 40.100643 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.81
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6