(1S,5R)-6-(2-methoxyethyl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 495559
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12n(c(CC(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCOC)cn1)cccc2C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-3-7-23-17(11-21-19(14)23)10-18(25)22-12-15-5-6-16(13-22)24(20(15)26)8-9-27-2/h3-4,7,11,15-16H,5-6,8-10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: AASNMUKHCBKUAO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61244935
• LogD (pH = 7.4): 0.13052756
• Log P: 0.18182398
• Molar Refractivity: 102.3665 cm^3
• Polarizability: 38.82432 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.55
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5