1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase ID: 578043
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H27N3O3/c1-14-5-6-17-16(10-14)11-18(22-17)21(26)24-8-3-4-15-12-23(9-7-19(15)24)20(25)13-27-2/h5-6,10-11,15,19,22H,3-4,7-9,12-13H2,1-2H3/t15-,19+/m1/s1
• InChIKey: NBPZKKPGFULADX-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aS*)-6-(methoxyacetyl)-1-[(5-methyl-1H-indol-2-yl)carbonyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.584664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3333609
• LogD (pH = 7.4): 1.3333585
• Log P: 1.333361
• Molar Refractivity: 104.3965 cm^3
• Polarizability: 40.83144 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.97
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2