N-(2-hydroxyethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 760380
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: C1(=S)N[C@H](CC(=O)N(C/C=C/c2ccccc2)CCO)C[C@H](N1)C
• Canonical SMILES: OCCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-14-12-16(20-18(24)19-14)13-17(23)21(10-11-22)9-5-8-15-6-3-2-4-7-15/h2-8,14,16,22H,9-13H2,1H3,(H2,19,20,24)/b8-5+/t14-,16+/m1/s1
• InChIKey: IGKFQPSFJNJFCR-ZTHSPGPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: N-(2-hydroxyethyl)-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18332
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3378569
• LogD (pH = 7.4): 1.337857
• Log P: 1.3378571
• Molar Refractivity: 101.5354 cm^3
• Polarizability: 39.068024 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.2
• LOG S: -3.61
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7