(3aS,6aS)-2-(cyclopropylmethyl)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 606851
• 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(C1)CC1CC1)CN(C2)C(=O)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O5/c1-10-4-12(25-18-10)5-14(21)19-7-13-15(22)20(6-11-2-3-11)9-17(13,8-19)16(23)24/h4,11,13H,2-3,5-9H2,1H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: GUUBPRPQQJIHMW-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[(3-methylisoxazol-5-yl)acetyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.148384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3225985
• LogD (pH = 7.4): -4.0227904
• Log P: -0.9547713
• 摩尔折射率: 86.177 cm^3
• 极化性: 32.933067 Å^3
• 极化表面积: 103.95 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: 0.03
• LOG S: -3.07
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5