(3aR,6aS)-2-ethyl-1-oxo-5-[(2-phenylethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 480960
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-2-20-11-18(16(23)24)12-21(10-14(18)15(20)22)17(25)19-9-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,25)(H,23,24)/t14-,18+/m0/s1
• InChIKey: PEUMOFHAYDMLNG-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-1-oxo-5-[(2-phenylethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-1-oxo-5-[(2-phenylethyl)carbamoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-1-oxo-5-{[(2-phenylethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.100343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1389503
• LogD (pH = 7.4): -2.8242574
• Log P: 0.27446777
• Molar Refractivity: 91.2917 cm^3
• Polarizability: 35.09005 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5