(4S,6R)-N-butyl-N-(furan-2-ylmethyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 834070
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2occc2)CCCC)C[C@H](N1)C
• Canonical SMILES: CCCCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccco1
• InChI: InChI=1S/C15H23N3O2S/c1-3-4-7-18(10-12-6-5-8-20-12)14(19)13-9-11(2)16-15(21)17-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H2,16,17,21)/t11-,13+/m1/s1
• InChIKey: PQERLNMUUACJHM-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-butyl-N-(furan-2-ylmethyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-butyl-N-(furan-2-ylmethyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-butyl-N-(2-furylmethyl)-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023093
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7173655
• LogD (pH = 7.4): 1.7173655
• Log P: 1.7173656
• Molar Refractivity: 86.5647 cm^3
• Polarizability: 33.636543 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.32
• LOG S: -3.44
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6