(3aR,6aR)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 690918
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O6S/c1-26(22,23)19-9-13-8-18(10-17(13,11-19)16(20)21)7-12-2-3-14-15(6-12)25-5-4-24-14/h2-3,6,13H,4-5,7-11H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: PXEIMVSBPWUKTQ-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6028848
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3233104
• LogD (pH = 7.4): -3.3696961
• Log P: -3.3238556
• 摩尔折射率: 93.0999 cm^3
• 极化性: 37.223198 Å^3
• 极化表面积: 96.38 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.78
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3