1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 727559
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: COC(C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-17(2,25-4)16(23)22-9-6-18(24)5-8-21(11-14(18)12-22)13-15-19-7-10-20(15)3/h7,10,14,24H,5-6,8-9,11-13H2,1-4H3/t14-,18-/m0/s1
• InChIKey: PPXRALNUVPKHGX-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: (4aS*,8aS*)-2-(2-methoxy-2-methylpropanoyl)-7-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0715652
• LogD (pH = 7.4): -0.8424662
• Log P: -0.70994824
• Molar Refractivity: 95.9324 cm^3
• Polarizability: 37.29694 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.65
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4