(3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 488119
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(c2c(cc3c(n2)CCC3)C(=O)N)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc2CCCc2cc1C(=O)N)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-2-21-8-18(17(25)26)9-22(7-12(18)16(21)24)15-11(14(19)23)6-10-4-3-5-13(10)20-15/h6,12H,2-5,7-9H2,1H3,(H2,19,23)(H,25,26)/t12-,18+/m0/s1
• InChIKey: UHJQFKQAXRJLRB-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8828087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8179058
• LogD (pH = 7.4): -2.9333675
• Log P: -1.7471211
• Molar Refractivity: 94.2704 cm^3
• Polarizability: 35.001034 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.15
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 4