1-{3-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 474068
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CCn1c(C)cc(nc1=O)C)CCCC
• InChI: InChI=1S/C21H31N3O2/c1-5-7-10-19-12-8-11-18(9-6-2)24(19)20(25)13-14-23-17(4)15-16(3)22-21(23)26/h6,8,12,15,18-19H,2,5,7,9-11,13-14H2,1,3-4H3/t18-,19-/m0/s1
• InChIKey: HHTQUCVQFRVBJQ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{3-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{3-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9430861
• LogD (pH = 7.4): 2.9430878
• Log P: 2.9430878
• Molar Refractivity: 107.508 cm^3
• Polarizability: 40.368774 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -4.86
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8