(4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 857079
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccc3)c3cnccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C20H27N5O/c21-8-12-25-19-7-11-23(14-16(19)5-6-20(25)26)15-18-4-2-10-24(18)17-3-1-9-22-13-17/h1-4,9-10,13,16,19H,5-8,11-12,14-15,21H2/t16-,19+/m0/s1
• InChIKey: BFHMKQXZXKGLGG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-pyridin-3-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): -5.7081795
• LogD (pH = 7.4): -2.667703
• Log P: 0.3067714
• Molar Refractivity: 112.3859 cm^3
• Polarizability: 40.479782 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