(3aR,6aR)-2-acetyl-5-({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 560356
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CC(=O)NCCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H27N3O5/c1-14(24)23-10-16-9-22(12-20(16,13-23)19(26)27)11-18(25)21-8-7-15-3-5-17(28-2)6-4-15/h3-6,16H,7-13H2,1-2H3,(H,21,25)(H,26,27)/t16-,20-/m1/s1
• InChIKey: CNZFRDONXJOEBI-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(2-{[2-(4-methoxyphenyl)ethyl]amino}-2-oxoethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2865758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2927341
• LogD (pH = 7.4): -3.3645663
• Log P: -3.2935147
• 摩尔折射率: 102.5632 cm^3
• 极化性: 39.840538 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7