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

• ChemBase ID: 828099
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc2c(o1)cccc2)N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-20-7-6-16-14-25(21-23-17-4-1-2-5-19(17)28-21)12-8-18(16)26(20)11-3-10-24-13-9-22-15-24/h1-2,4-5,9,13,15-16,18H,3,6-8,10-12,14H2/t16-,18+/m0/s1
• InChIKey: IMZPBEZGFUTPKH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0714713
• LogD (pH = 7.4): 1.535646
• Log P: 1.6043112
• Molar Refractivity: 105.7933 cm^3
• Polarizability: 41.37451 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.93
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5