(3aS,6aS)-2-cyclopentyl-5-[(2,5-dimethylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 437069
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3c(ccc(c3)C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O3/c1-14-7-8-15(2)18(9-14)22-20(27)24-11-16-10-23(17-5-3-4-6-17)12-21(16,13-24)19(25)26/h7-9,16-17H,3-6,10-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,21-/m0/s1
• InChIKey: LWQROUOUTFPDEF-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-[(2,5-dimethylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-[(2,5-dimethylphenyl)carbamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-5-{[(2,5-dimethylphenyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3508513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22977881
• LogD (pH = 7.4): 0.2322418
• Log P: 0.23222502
• 摩尔折射率: 105.5563 cm^3
• 极化性: 39.990505 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3