(3aS,6aS)-2-(ethanesulfonyl)-5-[(3-fluoro-2-methoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 646062
• 分子式: C17H23FN2O5S
• 平均质量: 386.4383232
• 单一同位素质量: 386.13117107
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(c(F)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(cccc1F)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H23FN2O5S/c1-3-26(23,24)20-9-13-8-19(10-17(13,11-20)16(21)22)7-12-5-4-6-14(18)15(12)25-2/h4-6,13H,3,7-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: QGLODAOMDNLABY-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(ethanesulfonyl)-5-[(3-fluoro-2-methoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(ethanesulfonyl)-5-[(3-fluoro-2-methoxyphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(3-fluoro-2-methoxybenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0069659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3326516
• LogD (pH = 7.4): -2.4424295
• Log P: -2.333988
• 摩尔折射率: 93.6945 cm^3
• 极化性: 36.965775 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: 1.64
• LOG S: -5.49
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5