(3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 327749
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1ccc(SC)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-8-7-20-10-15-11-21(13-19(15,12-20)18(23)24)17(22)9-14-3-5-16(26-2)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: MVKOQPMJZHWGSD-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-{[4-(methylthio)phenyl]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2943795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6426741
• LogD (pH = 7.4): -1.6448085
• Log P: -1.6412654
• 摩尔折射率: 102.4532 cm^3
• 极化性: 39.810665 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7