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

• ChemBase编号: 698801
• 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(C2)C(=O)c2cc(Cl)ccc2)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O4/c20-15-6-2-5-13(7-15)17(24)22-9-14-8-21(16(23)12-3-1-4-12)10-19(14,11-22)18(25)26/h2,5-7,12,14H,1,3-4,8-11H2,(H,25,26)/t14-,19-/m1/s1
• InChIKey: ZQDXZSDCYKMCKV-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0326495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10522299
• LogD (pH = 7.4): -1.5566498
• Log P: 1.5834093
• 摩尔折射率: 95.6756 cm^3
• 极化性: 36.76507 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: 1.45
• LOG S: -3.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3