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

• ChemBase编号: 725379
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1c(c(F)ccc1)C)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1C)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-12-13(4-3-5-15(12)19)6-20-7-14-8-21(16(22)9-25-2)11-18(14,10-20)17(23)24/h3-5,14H,6-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: YEYLMIVTMQQTQA-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3814137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8511964
• LogD (pH = 7.4): -1.8564897
• Log P: -1.8495519
• 摩尔折射率: 90.2525 cm^3
• 极化性: 34.579098 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5