(4S,6R)-N-[2-(2-fluorophenoxy)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 370769
• Molecular Formular: C14H18FN3O2S
• Molecular Mass: 311.3750232
• Monoisotopic Mass: 311.11037605
• SMILES: C1(=S)N[C@H](C(=O)NCCOc2c(F)cccc2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C14H18FN3O2S/c1-9-8-11(18-14(21)17-9)13(19)16-6-7-20-12-5-3-2-4-10(12)15/h2-5,9,11H,6-8H2,1H3,(H,16,19)(H2,17,18,21)/t9-,11+/m1/s1
• InChIKey: LJYUZYVVILBZCF-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-[2-(2-fluorophenoxy)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-[2-(2-fluorophenoxy)ethyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-[2-(2-fluorophenoxy)ethyl]-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927178
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1718223
• LogD (pH = 7.4): 1.1718222
• Log P: 1.1718223
• Molar Refractivity: 81.5595 cm^3
• Polarizability: 31.613897 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 0.33
• LOG S: -3.06
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5