(4aS,8aR)-6-(1H-indol-2-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 736181
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(Cc3[nH]c4c(c3)cccc4)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-26-12-4-10-24-20-9-11-23(14-17(20)7-8-21(24)25)15-18-13-16-5-2-3-6-19(16)22-18/h2-3,5-6,13,17,20,22H,4,7-12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: YXZRIMYQHJRMSV-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5224711
• LogD (pH = 7.4): 0.1951882
• Log P: 1.4716552
• Molar Refractivity: 103.836 cm^3
• Polarizability: 41.453907 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.5
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6