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

• ChemBase编号: 764533
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CC(=O)NCc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-13(23)22-9-15-8-21(11-19(15,12-22)18(25)26)10-17(24)20-7-14-5-3-4-6-16(14)27-2/h3-6,15H,7-12H2,1-2H3,(H,20,24)(H,25,26)/t15-,19-/m1/s1
• InChIKey: TZQLWVDUKQQLPL-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0582402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.584098
• LogD (pH = 7.4): -3.6811137
• Log P: -3.5859013
• 摩尔折射率: 97.8082 cm^3
• 极化性: 38.007057 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.45
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6