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

• ChemBase编号: 600932
• 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)Cc1ccc(F)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-25-7-6-20-9-14-10-21(12-18(14,11-20)17(23)24)16(22)8-13-2-4-15(19)5-3-13/h2-5,14H,6-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: QPNXTNZSGHMAAW-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1628633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1278586
• LogD (pH = 7.4): -2.130569
• Log P: -2.1268482
• 摩尔折射率: 89.9107 cm^3
• 极化性: 34.65156 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6