(3aS,6aS)-2-[(2,4-dimethoxyphenyl)methyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 770197
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H27N3O5/c1-20(2)18(25)22-10-14-9-21(11-19(14,12-22)17(23)24)8-13-5-6-15(26-3)7-16(13)27-4/h5-7,14H,8-12H2,1-4H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: WMIINMDRVDJYHS-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2,4-dimethoxyphenyl)methyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2,4-dimethoxyphenyl)methyl]-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2,4-dimethoxybenzyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0786097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5328643
• LogD (pH = 7.4): -2.5526233
• Log P: -2.5325327
• 摩尔折射率: 99.938 cm^3
• 极化性: 38.601818 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.03
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5