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

• ChemBase ID: 684764
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)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)c1nccc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c21-9-12-24-17-8-11-23(13-15(17)5-6-18(24)25)20(26)19-16-4-2-1-3-14(16)7-10-22-19/h1-4,7,10,15,17H,5-6,8-9,11-13,21H2/t15-,17+/m0/s1
• InChIKey: AVBHFXZPNTYTPT-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7830613
• LogD (pH = 7.4): -1.583089
• Log P: 0.1571744
• Molar Refractivity: 99.1633 cm^3
• Polarizability: 39.471764 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: 0.31
• LOG S: -3.35
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3