(4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 415468
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC1)c2
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc2c(c1)nnn2C)C
• InChI: InChI=1S/C20H28N6O2/c1-13(2)6-9-26-17-7-8-25(12-14(17)4-5-18(26)27)20(28)15-10-16-19(21-11-15)24(3)23-22-16/h10-11,13-14,17H,4-9,12H2,1-3H3/t14-,17+/m0/s1
• InChIKey: WYKSWTOZSRCYRP-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0089225
• LogD (pH = 7.4): 1.0089236
• Log P: 1.0089236
• Molar Refractivity: 116.7262 cm^3
• Polarizability: 40.52875 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.92
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4