(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(furan-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 597373
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1([C@@H]2[C@@H](CN(Cc3occc3)CC2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccco1)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)9-4-10-21-17-8-11-20(14-16-5-3-12-23-16)13-15(17)6-7-18(21)22/h3,5,12,15,17H,4,6-11,13-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: SVTJZSZVMYFQSN-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(furan-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(furan-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[3-(dimethylamino)propyl]-6-(2-furylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.613779
• LogD (pH = 7.4): -2.4297485
• Log P: 0.5787588
• Molar Refractivity: 92.2385 cm^3
• Polarizability: 35.774548 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: 1.02
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5