(3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 337743
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@]12(CN(C(=O)C3CCN(Cc4occc4)CC3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O4/c22-16(21-9-14-8-19-11-18(14,12-21)17(23)24)13-3-5-20(6-4-13)10-15-2-1-7-25-15/h1-2,7,13-14,19H,3-6,8-12H2,(H,23,24)/t14-,18-/m0/s1
• InChIKey: WGWVRQAUFQTOGI-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2727025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5803
• LogD (pH = 7.4): -3.8044515
• Log P: -2.9458961
• Molar Refractivity: 91.364 cm^3
• Polarizability: 35.610504 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.5
• LOG S: -1.76
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 4