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

• ChemBase ID: 594966
• Molecular Formular: C16H26N2O5
• Molecular Mass: 326.38804
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3630376
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6055872
• LogD (pH = 7.4): -3.6082976
• Log P: -3.6039443
• Molar Refractivity: 83.2483 cm^3
• Polarizability: 32.66808 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -2.81
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6