(3aS,6aS)-2-cyclobutanecarbonyl-5-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 861268
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1noc(c1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(c1)C(C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-12(2)16-6-15(20-26-16)9-21-7-14-8-22(17(23)13-4-3-5-13)11-19(14,10-21)18(24)25/h6,12-14H,3-5,7-11H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: UXABCBVKZCKDED-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[(5-isopropylisoxazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3943634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5350239
• LogD (pH = 7.4): -1.677151
• Log P: -1.5381068
• 摩尔折射率: 95.6068 cm^3
• 极化性: 36.821857 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5