1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase ID: 391775
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)O
• InChI: InChI=1S/C21H29N3O3/c1-16(25)23-12-8-21(27)9-13-24(15-18(21)14-23)20(26)17-4-6-19(7-5-17)22-10-2-3-11-22/h4-7,18,27H,2-3,8-15H2,1H3/t18-,21-/m0/s1
• InChIKey: XHPFMOTWLXRWHI-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-[4-(pyrrolidin-1-yl)benzoyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• Synonyms: (4aS*,8aS*)-2-acetyl-7-(4-pyrrolidin-1-ylbenzoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14911252
• LogD (pH = 7.4): 0.1546367
• Log P: 0.15470764
• Molar Refractivity: 105.392 cm^3
• Polarizability: 39.736355 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.2
• LOG S: -3.39
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2