(4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 555930
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)c(occ1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-17(7-11-26-14)20(25)22-10-6-18-16(13-22)2-3-19(24)23(18)12-15-4-8-21-9-5-15/h7,11,15-16,18,21H,2-6,8-10,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: ROJFUAPRAHKLMN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-methylfuran-3-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2-methyl-3-furoyl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9805968
• LogD (pH = 7.4): -2.312936
• Log P: 0.24066932
• Molar Refractivity: 99.9297 cm^3
• Polarizability: 38.14858 Å^3
• Polar Surface Area: 65.79 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: 1.27
• LOG S: -2.91
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3