(4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 685584
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc4c(c3)CCC4)OC)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H31N3O2/c1-26-20-12-16-4-2-3-15(16)11-18(20)14-23-9-7-19-17(13-23)5-6-21(25)24(19)10-8-22/h11-12,17,19H,2-10,13-14,22H2,1H3/t17-,19+/m0/s1
• InChIKey: DCGHPJSXNYUSSK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.395126
• LogD (pH = 7.4): -1.4621756
• Log P: 1.4929384
• Molar Refractivity: 104.2573 cm^3
• Polarizability: 40.543545 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.78
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5