(3aR,6aR)-2-(tert-butylcarbamoyl)-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 762038
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)(C)C)C1)CN(C2)C(C)C)C(=O)O
• Canonical SMILES: CC(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C15H27N3O3/c1-10(2)17-6-11-7-18(13(21)16-14(3,4)5)9-15(11,8-17)12(19)20/h10-11H,6-9H2,1-5H3,(H,16,21)(H,19,20)/t11-,15-/m1/s1
• InChIKey: DDIOMSWUCWPNAT-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(tert-butylcarbamoyl)-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(tert-butylcarbamoyl)-5-isopropyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(tert-butylamino)carbonyl]-5-isopropylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6556604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.343961
• LogD (pH = 7.4): -2.3401086
• Log P: -2.3394747
• 摩尔折射率: 80.4753 cm^3
• 极化性: 31.315699 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: 1.78
• LOG S: -2.89
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3