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

• ChemBase编号: 516591
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(cc1)OC)F)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H27FN2O3/c1-26-17-6-5-15(18(21)7-17)9-23-11-16-10-22(8-14-3-2-4-14)12-20(16,13-23)19(24)25/h5-7,14,16H,2-4,8-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: HWIJSHOQPOFJCM-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5725086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7512766
• LogD (pH = 7.4): -0.46564195
• Log P: -0.3567767
• 摩尔折射率: 97.4929 cm^3
• 极化性: 37.840733 Å^3
• 极化表面积: 53.01 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: 3.16
• LOG S: -6.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6