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

• ChemBase ID: 721570
• Molecular Formular: C18H26N8O2
• Molecular Mass: 386.45144
• Monoisotopic Mass: 386.21787211
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3nnnc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1ccnc1)CCn1cnnn1
• InChI: InChI=1S/C18H26N8O2/c27-17(5-10-25-14-20-21-22-25)24-9-4-16-15(12-24)2-3-18(28)26(16)8-1-7-23-11-6-19-13-23/h6,11,13-16H,1-5,7-10,12H2/t15-,16+/m0/s1
• InChIKey: DJUCYISXRZMFCY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3325675
• LogD (pH = 7.4): -1.8683959
• Log P: -1.7997308
• Molar Refractivity: 115.1025 cm^3
• Polarizability: 38.636864 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.58
• LOG S: -2.83
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 7