(4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 698635
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C=C/c1ccco1)C
• InChI: InChI=1S/C19H29N3O2/c1-20(2)12-13-22-18-9-11-21(15-16(18)7-8-19(22)23)10-3-5-17-6-4-14-24-17/h3-6,14,16,18H,7-13,15H2,1-2H3/b5-3+/t16-,18+/m1/s1
• InChIKey: URFJLNKSPSEUKG-JVEBIPGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(dimethylamino)ethyl]-6-[(2E)-3-(2-furyl)-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.2373667
• LogD (pH = 7.4): -0.713347
• Log P: 1.1287147
• Molar Refractivity: 97.6917 cm^3
• Polarizability: 37.454308 Å^3
• Polar Surface Area: 39.93 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: 2.05
• LOG S: -0.13
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 5