1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 566606
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)C=C(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)10-17(23)22-8-5-18(24)4-7-21(11-15(18)12-22)13-16-19-6-9-20(16)3/h6,9-10,15,24H,4-5,7-8,11-13H2,1-3H3/t15-,18-/m0/s1
• InChIKey: CGHNIWUPDMXBOD-YJBOKZPZSA-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]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
• Synonyms: (4aS*,8aS*)-2-(3-methylbut-2-enoyl)-7-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5371543
• LogD (pH = 7.4): -0.2904891
• Log P: -0.15106758
• Molar Refractivity: 94.875 cm^3
• Polarizability: 36.34286 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -2.93
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3