(4aS,8aR)-1-(3-methylbutyl)-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 403712
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)7-12-24-18-8-11-23(14-16(18)3-5-20(24)26)19(25)6-4-17-13-21-9-10-22-17/h9-10,13,15-16,18H,3-8,11-12,14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DQDYOOMBKGJJTE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methylbutyl)-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methylbutyl)-6-[3-(pyrazin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-6-[3-(2-pyrazinyl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27072167
• LogD (pH = 7.4): 0.27072674
• Log P: 0.2707268
• Molar Refractivity: 99.6292 cm^3
• Polarizability: 38.96545 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6