3-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 539855
• Molecular Formular: C20H25NOS
• Molecular Mass: 327.4836
• Monoisotopic Mass: 327.16568543
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C20H25NOS/c1-4-7-18-11-16(3)12-19(8-5-2)21(18)14-20-13-17(15-23-20)9-6-10-22/h4-5,11,13,15,18-19,22H,1-2,7-8,10,12,14H2,3H3/t18-,19-/m0/s1
• InChIKey: DZYRKLGEFALYTB-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1656574
• LogD (pH = 7.4): 2.3419826
• Log P: 4.5810876
• Molar Refractivity: 98.5008 cm^3
• Polarizability: 38.041813 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.05
• LOG S: -4.04
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8