(4aS,8aR)-1-(3-aminopropyl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 553771
• Molecular Formular: C15H25N7O2
• Molecular Mass: 335.4047
• Monoisotopic Mass: 335.20697308
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3nnnc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H25N7O2/c16-6-1-7-22-13-4-8-20(10-12(13)2-3-15(22)24)14(23)5-9-21-11-17-18-19-21/h11-13H,1-10,16H2/t12-,13+/m0/s1
• InChIKey: OMAYCOHQGRFBEF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.5121613
• LogD (pH = 7.4): -4.7878513
• Log P: -2.5036416
• Molar Refractivity: 101.1118 cm^3
• Polarizability: 33.743576 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -2.08
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6