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

• ChemBase编号: 456689
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)C)C(=O)O)C1CC1
• InChI: InChI=1S/C16H21N3O4/c1-10-4-13(23-17-10)7-18-5-12-6-19(14(20)11-2-3-11)9-16(12,8-18)15(21)22/h4,11-12H,2-3,5-9H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: XSDDKMDDZFXJNR-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4416368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1317554
• LogD (pH = 7.4): -3.1565077
• Log P: -3.1304073
• 摩尔折射率: 81.8517 cm^3
• 极化性: 31.33444 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: -0.22
• LOG S: -2.65
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4