(4aS,8aR)-6-(3-hydroxybenzoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 359518
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(O)ccc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-19-6-3-4-16(14-19)22(28)24-12-10-20-17(15-24)7-8-21(27)25(20)13-9-18-5-1-2-11-23-18/h1-6,11,14,17,20,26H,7-10,12-13,15H2/t17-,20+/m0/s1
• InChIKey: KZYHJKZBKFACPL-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2740436
• LogD (pH = 7.4): 1.3014805
• Log P: 1.3182236
• Molar Refractivity: 105.906 cm^3
• Polarizability: 40.631687 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -0.84
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4