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

• ChemBase编号: 522124
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(N3CCCCC3)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-21-11-16-12-23(14-20(16,13-21)19(25)26)18(24)15-5-7-17(8-6-15)22-9-3-2-4-10-22/h5-8,16H,2-4,9-14H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: JUQWLFLAXLQHRJ-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5029361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2973212
• LogD (pH = 7.4): -1.2481227
• Log P: -1.2470218
• 摩尔折射率: 101.17 cm^3
• 极化性: 38.104023 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3