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

• ChemBase编号: 687553
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-26(24,25)21-11-17-10-20(12-19(17,13-21)18(22)23)9-14-6-7-15-4-2-3-5-16(15)8-14/h2-8,17H,9-13H2,1H3,(H,22,23)/t17-,19-/m1/s1
• InChIKey: ODACXNYTWHSEFY-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1325078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8483387
• LogD (pH = 7.4): -1.8555377
• Log P: -1.8475274
• 摩尔折射率: 98.5927 cm^3
• 极化性: 40.287586 Å^3
• 极化表面积: 77.92 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: 2.42
• LOG S: -6.07
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3