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

• ChemBase ID: 824229
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)COC)CC3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-26-13-19(24)22-10-8-18-15(12-22)6-4-9-23(18)20(25)17-11-14-5-2-3-7-16(14)21-17/h2-3,5,7,11,15,18,21H,4,6,8-10,12-13H2,1H3/t15-,18+/m1/s1
• InChIKey: ZCQKAJANHMHWNB-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.323962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81993943
• LogD (pH = 7.4): 0.8199351
• Log P: 0.8199396
• Molar Refractivity: 99.3553 cm^3
• Polarizability: 39.068497 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: 1.22
• LOG S: -3.54
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2