1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)methanesulfonamide

• ChemBase ID: 370294
• Molecular Formular: C30H36N2O5S2
• Molecular Mass: 568.74724
• Monoisotopic Mass: 568.20656426
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)Cc1ccccn1
• InChI: InChI=1S/C30H36N2O5S2/c1-29(2)23-11-13-30(29,28(33)18-23)21-39(34,35)32(20-24-7-4-5-14-31-24)19-22-9-10-26(27(17-22)36-3)37-15-12-25-8-6-16-38-25/h4-10,14,16-17,23H,11-13,15,18-21H2,1-3H3/t23-,30-/m1/s1
• InChIKey: FNCAGAXGVRKJDT-WVXBCFDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)methanesulfonamide
• IUPAC Traditional name: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)methanesulfonamide
• Synonyms: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.963198
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7618046
• LogD (pH = 7.4): 4.7782874
• Log P: 4.778502
• Molar Refractivity: 151.8299 cm^3
• Polarizability: 60.10371 Å^3
• Polar Surface Area: 85.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.64
• LOG S: -5.28
• Polar Surface Area: 85.8 Å^2
• Rotatable Bonds: 10