(3aR,6aR)-2-(2-chlorobenzoyl)-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 585910
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(Cl)cccc3)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H21ClN2O4/c20-15-7-2-1-6-14(15)17(24)22-9-13-8-21(16(23)12-4-3-5-12)10-19(13,11-22)18(25)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,25,26)/t13-,19-/m1/s1
• InChIKey: XGZVSUZNIJVFKS-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0396037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.111889526
• LogD (pH = 7.4): -1.5525192
• Log P: 1.5834093
• 摩尔折射率: 95.6756 cm^3
• 极化性: 36.780834 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3