(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 437036
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H28N4O2/c25-19-7-6-16-14-23(20(26)17-8-11-21-22-17)12-10-18(16)24(19)13-9-15-4-2-1-3-5-15/h4,8,11,16,18H,1-3,5-7,9-10,12-14H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: SMFHIWVPOSOFOD-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1H-pyrazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5618478
• LogD (pH = 7.4): 1.5613397
• Log P: 1.5618566
• Molar Refractivity: 101.8806 cm^3
• Polarizability: 38.237576 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.95
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4