(3aR,6aR)-2-(2-hydroxyethyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 594966
• 分子式: C16H26N2O5
• 平均质量: 326.38804
• 单一同位素质量: 326.18417194
• SMILES: [C@]12([C@@H](CN(C(=O)C3(COC)CCC3)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1(CCC1)COC)C(=O)O
• InChI: InChI=1S/C16H26N2O5/c1-23-11-15(3-2-4-15)13(20)18-8-12-7-17(5-6-19)9-16(12,10-18)14(21)22/h12,19H,2-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: LWKWNCOPADTPFQ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-{[1-(methoxymethyl)cyclobutyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3630376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6055872
• LogD (pH = 7.4): -3.6082976
• Log P: -3.6039443
• 摩尔折射率: 83.2483 cm^3
• 极化性: 32.66808 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.81
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6