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

• ChemBase编号: 521493
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(c(c(cc1C)C)C(=O)C)C)CNC2)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1CN1C[C@H]2[C@@](C1)(CNC2)C(=O)O)C)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-11-5-12(2)17(14(4)22)13(3)16(11)8-21-7-15-6-20-9-19(15,10-21)18(23)24/h5,15,20H,6-10H2,1-4H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: QJXHWBKMWFUPOG-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-acetyl-2,4,6-trimethylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5075939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.629823
• LogD (pH = 7.4): -0.97209626
• Log P: -0.6054055
• 摩尔折射率: 94.502 cm^3
• 极化性: 36.193634 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -4.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4