(3aR,6aR)-2-[2-(3-fluoro-4-methylphenyl)acetyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 359340
• 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)Cc1cc(c(cc1)C)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(c(c1)F)C)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-12-2-3-13(6-15(12)19)7-16(23)21-9-14-8-20(4-5-22)10-18(14,11-21)17(24)25/h2-3,6,14,22H,4-5,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: PWCYYNAQCXRMOU-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2534785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2575872
• LogD (pH = 7.4): -2.2608724
• Log P: -2.256342
• 摩尔折射率: 90.2007 cm^3
• 极化性: 34.510754 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5