methyl 4-{[(4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase ID: 680926
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(nn(c(c1)C)C)C(=O)N1[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-13-20(24-25(16)2)22(28)27-11-4-5-19-15-26(12-10-21(19)27)14-17-6-8-18(9-7-17)23(29)30-3/h6-9,13,19,21H,4-5,10-12,14-15H2,1-3H3/t19-,21+/m1/s1
• InChIKey: KZBZDYJBQYWWPS-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(4aR,8aS)-1-(1,5-dimethylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• Synonyms: methyl 4-{[(4aR*,8aS*)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42233643
• LogD (pH = 7.4): 1.3205267
• Log P: 2.4896255
• Molar Refractivity: 127.9857 cm^3
• Polarizability: 44.1641 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -3.62
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4