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

• ChemBase编号: 768754
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-13-3-6-16(20-7-13)10-21-8-15-9-22(17(23)14-4-5-14)12-19(15,11-21)18(24)25/h3,6-7,14-15H,2,4-5,8-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: ZEIUSOXRGDMMHV-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1466603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7226496
• LogD (pH = 7.4): -1.7891822
• Log P: -1.7236415
• 摩尔折射率: 92.9038 cm^3
• 极化性: 36.21167 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.46
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5