1-[(4aR,8aS)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 663602
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCOc4ccccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1[nH]nc(c1)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c29-23(11-14-31-19-6-2-1-3-7-19)27-13-10-22-18(16-27)5-4-12-28(22)24(30)21-15-20(25-26-21)17-8-9-17/h1-3,6-7,15,17-18,22H,4-5,8-14,16H2,(H,25,26)/t18-,22+/m1/s1
• InChIKey: OMOWGDDMINTLSB-GCJKJVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8644488
• LogD (pH = 7.4): 1.8623642
• Log P: 1.8645658
• Molar Refractivity: 118.155 cm^3
• Polarizability: 44.987373 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -5.44
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6