2-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile

• ChemBase ID: 739962
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCC1)C2)O
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C21H25N3O3/c22-12-16-4-1-2-7-18(16)20(26)24-11-9-21(27)8-10-23(13-17(21)14-24)19(25)15-5-3-6-15/h1-2,4,7,15,17,27H,3,5-6,8-11,13-14H2/t17-,21-/m0/s1
• InChIKey: NQJMVWPNTCRYOV-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
• Synonyms: 2-{[(4aS*,8aS*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72132653
• LogD (pH = 7.4): 0.7213273
• Log P: 0.72132736
• Molar Refractivity: 101.1442 cm^3
• Polarizability: 38.596466 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.31
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2