(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 351932
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C22H32N4O2/c1-17-9-12-23-26(17)16-22(28)24-13-11-20-19(15-24)7-8-21(27)25(20)14-10-18-5-3-2-4-6-18/h5,9,12,19-20H,2-4,6-8,10-11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: RKMREKMYBLGVPY-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3193208
• LogD (pH = 7.4): 1.3196399
• Log P: 1.3196441
• Molar Refractivity: 121.4467 cm^3
• Polarizability: 42.04044 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.82
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5