(4aS,8aR)-1-(2-aminoethyl)-6-(quinoline-6-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 486602
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H24N4O2/c21-8-11-24-18-7-10-23(13-16(18)4-6-19(24)25)20(26)15-3-5-17-14(12-15)2-1-9-22-17/h1-3,5,9,12,16,18H,4,6-8,10-11,13,21H2/t16-,18+/m0/s1
• InChIKey: WKTJPICWQYHRBX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(quinoline-6-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(quinoline-6-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(quinolin-6-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7962945
• LogD (pH = 7.4): -1.5832584
• Log P: 0.1571744
• Molar Refractivity: 99.1633 cm^3
• Polarizability: 39.46773 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.97
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3