(3aR,6aR)-2-cyclopropanecarbonyl-5-[(4-fluoro-2-hydroxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 425720
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1c(cc(cc1)F)O)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)O)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21FN2O4/c19-14-4-3-12(15(22)5-14)6-20-7-13-8-21(16(23)11-1-2-11)10-18(13,9-20)17(24)25/h3-5,11,13,22H,1-2,6-10H2,(H,24,25)/t13-,18-/m1/s1
• InChIKey: KXVPRIAKXPSIKQ-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1550095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.719616
• LogD (pH = 7.4): -2.02678
• Log P: -1.7191483
• 摩尔折射率: 88.138 cm^3
• 极化性: 33.85636 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.38
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4