(3aS,6aS)-2-methyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 648664
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(=O)c3c(oc1)ccc(c3)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1coc2c(c1=O)cc(cc2)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-12-3-4-16-15(5-12)17(22)13(9-25-16)6-21-8-14-7-20(2)10-19(14,11-21)18(23)24/h3-5,9,14H,6-8,10-11H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: BRXBTBVXOHFIDY-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.1889677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.486777
• LogD (pH = 7.4): -1.5194801
• Log P: -1.4939613
• 摩尔折射率: 93.8575 cm^3
• 极化性: 36.06849 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -4.01
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3