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

• ChemBase ID: 386233
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O2/c1-22-12-15-24-20-11-14-23(16-18(20)7-10-21(24)25)13-3-4-17-5-8-19(26-2)9-6-17/h3-6,8-9,18,20,22H,7,10-16H2,1-2H3/b4-3+/t18-,20+/m0/s1
• InChIKey: ILIMIYKCWLFUNU-ABQVSZSXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5632973
• LogD (pH = 7.4): -1.7686914
• Log P: 1.5277488
• Molar Refractivity: 106.4693 cm^3
• Polarizability: 41.27046 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.66
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7