(3aS,6aS)-2-(2-methoxyacetyl)-5-[(2-methylnaphthalen-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 671404
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1c2c(ccc1C)cccc2)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1c(C)ccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-15-7-8-16-5-3-4-6-18(16)19(15)11-23-9-17-10-24(20(25)12-28-2)14-22(17,13-23)21(26)27/h3-8,17H,9-14H2,1-2H3,(H,26,27)/t17-,22-/m0/s1
• InChIKey: AVQAEBKSKJMJJZ-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.520781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0072587
• LogD (pH = 7.4): -1.0040678
• Log P: -1.0038217
• 摩尔折射率: 106.4863 cm^3
• 极化性: 42.324467 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5