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

• ChemBase ID: 497553
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1([C@H]2[C@H](CN(Cc3[nH]c4c(c3)cccc4)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O/c20-8-10-23-18-7-9-22(12-15(18)5-6-19(23)24)13-16-11-14-3-1-2-4-17(14)21-16/h1-4,11,15,18,21H,5-10,12-13,20H2/t15-,18+/m0/s1
• InChIKey: UXDBXSQCKIWIKR-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2726336
• LogD (pH = 7.4): -2.3550403
• Log P: 0.6616872
• Molar Refractivity: 95.8769 cm^3
• Polarizability: 38.619457 Å^3
• Polar Surface Area: 65.36 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: 1.2
• LOG S: -2.6
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4