(4aS,8aR)-1-(3-aminopropyl)-6-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 380907
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O2/c21-9-3-10-24-18-8-11-23(13-15(18)6-7-19(24)25)20(26)17-12-14-4-1-2-5-16(14)22-17/h1-2,4-5,12,15,18,22H,3,6-11,13,21H2/t15-,18+/m0/s1
• InChIKey: DHBMCHCMOSWWGJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9302773
• LogD (pH = 7.4): -2.2059715
• Log P: 0.07824259
• Molar Refractivity: 101.0714 cm^3
• Polarizability: 39.90549 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.27
• LOG S: -2.86
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4