(4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 780475
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3n(c4ncccc4)ccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C20H27N5O/c21-9-13-25-18-8-12-23(14-16(18)6-7-20(25)26)15-17-4-3-11-24(17)19-5-1-2-10-22-19/h1-5,10-11,16,18H,6-9,12-15,21H2/t16-,18+/m0/s1
• InChIKey: CBFSYUKUDMFNKG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.9834156
• LogD (pH = 7.4): -2.045712
• Log P: 0.9012289
• Molar Refractivity: 112.6994 cm^3
• Polarizability: 39.798977 Å^3
• Polar Surface Area: 67.39 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: 0.64
• LOG S: -2.32
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5