(3aR,6aR)-2-cyclopentyl-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 578035
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(C4CC4)ocn3)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c23-17(15-16(12-5-6-12)26-11-20-15)22-8-13-7-21(14-3-1-2-4-14)9-19(13,10-22)18(24)25/h11-14H,1-10H2,(H,24,25)/t13-,19-/m1/s1
• InChIKey: KLMAWSNAOQXMMC-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4502513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9001607
• LogD (pH = 7.4): -1.8970664
• Log P: -1.8970882
• 摩尔折射率: 93.6931 cm^3
• 极化性: 35.90974 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.47
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4