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

• ChemBase编号: 767100
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [C@]12([C@@H](CN(C(=O)c3ncoc3C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1ocnc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-11-14(18-10-25-11)15(21)20-7-12-6-19(13-2-4-24-5-3-13)8-17(12,9-20)16(22)23/h10,12-13H,2-9H2,1H3,(H,22,23)/t12-,17-/m1/s1
• InChIKey: CTDLMHBWVLWTIC-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3550136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7168162
• LogD (pH = 7.4): -3.7143683
• Log P: -3.7143617
• 摩尔折射率: 88.562 cm^3
• 极化性: 33.70987 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.19
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 3