(3aR,6aR)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 429795
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-11(20)12-4-14(17(2)5-12)8-18-6-13-7-19(25(3,23)24)10-16(13,9-18)15(21)22/h4-5,13H,6-10H2,1-3H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: CXALMIXSFHKZBI-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8452504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.035592
• LogD (pH = 7.4): -4.2751985
• Log P: -4.034089
• 摩尔折射率: 92.0783 cm^3
• 极化性: 36.120296 Å^3
• 极化表面积: 99.92 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -4.96
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 4