(3aR,6aS)-2-(cyclopropylmethyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 709712
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C(=O)c2c(onc2C)C)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-9-13(10(2)25-18-9)15(22)20-6-12-14(21)19(5-11-3-4-11)7-17(12,8-20)16(23)24/h11-12H,3-8H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: ZAMKZEHGFLMKKY-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-5-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.212364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9626526
• LogD (pH = 7.4): -3.680579
• Log P: -0.65537643
• 摩尔折射率: 87.3978 cm^3
• 极化性: 32.667103 Å^3
• 极化表面积: 103.95 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: -0.52
• LOG S: -2.6
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4