(4S,6R)-N-ethyl-6-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 354958
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: C1(=S)N[C@H](C(=O)N(C/C=C/c2ccccc2)CC)C[C@H](N1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H23N3OS/c1-3-20(11-7-10-14-8-5-4-6-9-14)16(21)15-12-13(2)18-17(22)19-15/h4-10,13,15H,3,11-12H2,1-2H3,(H2,18,19,22)/b10-7+/t13-,15+/m1/s1
• InChIKey: XDOHRTJKYLWTJC-BTMYIEMMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023094
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2999434
• LogD (pH = 7.4): 2.2999434
• Log P: 2.2999434
• Molar Refractivity: 95.3674 cm^3
• Polarizability: 36.61967 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 2.75
• LOG S: -3.87
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5