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

• ChemBase编号: 605009
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)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)C1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-13(2)17-7-16(21-27-17)10-22-8-15-9-23(12-20(15,11-22)19(25)26)18(24)14-5-3-4-6-14/h7,13-15H,3-6,8-12H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: PEFFVDLDTORVEA-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-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-cyclopentanecarbonyl-5-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(5-isopropylisoxazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.458996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0840952
• LogD (pH = 7.4): -1.2262094
• Log P: -1.0868722
• 摩尔折射率: 100.2078 cm^3
• 极化性: 38.653454 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: 1.78
• LOG S: -3.46
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5