(3aR,6aR)-2-cyclopentyl-5-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 734102
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(=O)c(co1)OC)C(=O)O
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-25-17-10-26-15(6-16(17)22)9-20-7-13-8-21(14-4-2-3-5-14)12-19(13,11-20)18(23)24/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: PTABYRNXUOREPW-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5257804
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4126842
• LogD (pH = 7.4): -1.814965
• Log P: -1.8007367
• 摩尔折射率: 97.8265 cm^3
• 极化性: 37.393143 Å^3
• 极化表面积: 79.31 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: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.41
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5