(4aS,8aR)-1-(2-aminoethyl)-6-(isoquinoline-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 400238
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)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)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H24N4O2/c21-8-11-24-18-7-10-23(13-15(18)4-5-19(24)25)20(26)17-3-1-2-14-12-22-9-6-16(14)17/h1-3,6,9,12,15,18H,4-5,7-8,10-11,13,21H2/t15-,18+/m0/s1
• InChIKey: ANTXPUDRXAWNHQ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(isoquinoline-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(isoquinoline-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(isoquinolin-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1839828
• LogD (pH = 7.4): -1.9691331
• Log P: -0.22867593
• Molar Refractivity: 99.5353 cm^3
• Polarizability: 39.465416 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: -0.3
• LOG S: -2.82
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3