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

• ChemBase ID: 356302
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N4O2/c20-8-10-23-17-7-9-22(12-14(17)5-6-18(23)24)19(25)16-11-13-3-1-2-4-15(13)21-16/h1-4,11,14,17,21H,5-10,12,20H2/t14-,17+/m0/s1
• InChIKey: MCMQELBDEFOFTC-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.49
• LOG S: -2.57
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 96.206 cm^3
• Polarizability: 38.06257 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.329939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.921914
• LogD (pH = 7.4): -1.7219845
• Log P: 0.018282853