(4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 835694
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)8-11-24-18-9-10-23(14-17(18)5-7-20(24)26)19(25)6-4-16-12-21-22(3)13-16/h4,6,12-13,15,17-18H,5,7-11,14H2,1-3H3/b6-4+/t17-,18+/m0/s1
• InChIKey: ADGVCRMWIOIPMG-UKZKYTFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methylbutyl)-6-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3404686
• LogD (pH = 7.4): 1.3405384
• Log P: 1.3405392
• Molar Refractivity: 114.3635 cm^3
• Polarizability: 39.15811 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: 1.72
• LOG S: -3.28
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5