(4aS,8aR)-1-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 778202
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12n(nnn1)ccc(C(=O)N1C[C@H]3[C@H](N(C(=O)CC3)CC(C)C)CC1)c2
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C18H24N6O2/c1-12(2)10-23-15-6-7-22(11-14(15)3-4-17(23)25)18(26)13-5-8-24-16(9-13)19-20-21-24/h5,8-9,12,14-15H,3-4,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KRRYJTWFLTYQIX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.87049264
• LogD (pH = 7.4): 0.8704935
• Log P: 0.8704935
• Molar Refractivity: 109.1292 cm^3
• Polarizability: 36.274914 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.04
• LOG S: -3.14
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3