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

• ChemBase ID: 692471
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C=C/c1ccco1
• InChI: InChI=1S/C19H28N2O2/c1-2-3-12-21-18-10-13-20(15-16(18)8-9-19(21)22)11-4-6-17-7-5-14-23-17/h4-7,14,16,18H,2-3,8-13,15H2,1H3/b6-4+/t16-,18+/m1/s1
• InChIKey: BXUUOZZFVFJCOA-QIMDTJCCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07781889
• LogD (pH = 7.4): 1.6908177
• Log P: 2.4339693
• Molar Refractivity: 93.5462 cm^3
• Polarizability: 35.9278 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -2.18
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4