4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 604541
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-10-14(11(2)19-15(10)18(24)25)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-26-3/h12-13,19H,4-9H2,1-3H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: YVAQKBQHQFCHKO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.476922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6614952
• LogD (pH = 7.4): -3.0297728
• Log P: 0.35238335
• Molar Refractivity: 95.6014 cm^3
• Polarizability: 35.715755 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -3.14
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 5