(3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 456393
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1onc(c1)CC)C(=O)O
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-2-13-5-14(24-18-13)8-19-6-12-7-20(15(21)11-3-4-11)10-17(12,9-19)16(22)23/h5,11-12H,2-4,6-10H2,1H3,(H,22,23)/t12-,17-/m1/s1
• InChIKey: UMNJVKMOSJCKEQ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(3-ethylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3733714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4312708
• LogD (pH = 7.4): -2.459531
• Log P: -2.4303265
• 摩尔折射率: 86.4786 cm^3
• 极化性: 33.16113 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: 0.31
• LOG S: -3.21
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5