(1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 414604
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H27N3O4/c1-26-9-8-23-15-7-6-14(19(23)24)11-22(12-15)20(25)16-10-13-4-3-5-17(13)21-18(16)27-2/h10,14-15H,3-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QBLSRJQKTNHWBB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0821161
• LogD (pH = 7.4): 1.0826411
• Log P: 1.0826478
• Molar Refractivity: 100.5952 cm^3
• Polarizability: 38.341877 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.84
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5