1-[(4aR,8aR)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 772349
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)c2occc2)[C@H]2[C@@H](CN(C(=O)Cc3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccco1
• InChI: InChI=1S/C22H26N2O4/c1-27-18-7-2-5-16(13-18)14-21(25)23-11-9-19-17(15-23)6-3-10-24(19)22(26)20-8-4-12-28-20/h2,4-5,7-8,12-13,17,19H,3,6,9-11,14-15H2,1H3/t17-,19-/m1/s1
• InChIKey: XQHKUWKCQPXBPN-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aR*)-1-(2-furoyl)-6-[(3-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7122132
• LogD (pH = 7.4): 1.7122133
• Log P: 1.7122133
• Molar Refractivity: 105.5139 cm^3
• Polarizability: 40.327305 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.41
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 3