(1R,5R)-3-methanesulfonyl-6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 573129
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nc4c(c3)CCC4)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-25-17-15(8-13-4-3-5-16(13)19-17)18(22)21-10-12-6-7-14(21)11-20(9-12)26(2,23)24/h8,12,14H,3-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ADGHUHUSGYKKKN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.51056236
• LogD (pH = 7.4): 0.5110858
• Log P: 0.5110925
• Molar Refractivity: 97.7507 cm^3
• Polarizability: 38.094135 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.29
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 2