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

• ChemBase编号: 547615
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(c(c1)OC)OC)OC)CN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)OC
• InChI: InChI=1S/C18H26N2O5/c1-19-8-13-9-20(11-18(13,10-19)17(21)22)7-12-5-15(24-3)16(25-4)6-14(12)23-2/h5-6,13H,7-11H2,1-4H3,(H,21,22)/t13-,18-/m0/s1
• InChIKey: JOURPVVKPOGYFM-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0826058
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.474009
• LogD (pH = 7.4): -2.159455
• Log P: -2.0707955
• 摩尔折射率: 93.6599 cm^3
• 极化性: 36.59128 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.91
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6