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

• ChemBase ID: 470690
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: C1(=S)N[C@H](C(=O)Nc2cc(NC(=O)c3c(OC)cccc3)ccc2)C[C@H](N1)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C20H22N4O3S/c1-12-10-16(24-20(28)21-12)19(26)23-14-7-5-6-13(11-14)22-18(25)15-8-3-4-9-17(15)27-2/h3-9,11-12,16H,10H2,1-2H3,(H,22,25)(H,23,26)(H2,21,24,28)/t12-,16+/m1/s1
• InChIKey: WVPWBAVLMUMWQG-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-[3-(2-methoxybenzamido)phenyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-[3-(2-methoxybenzamido)phenyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-{3-[(2-methoxybenzoyl)amino]phenyl}-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772544
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3368528
• LogD (pH = 7.4): 2.336851
• Log P: 2.3368528
• Molar Refractivity: 114.346 cm^3
• Polarizability: 42.682663 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.92
• LOG S: -3.74
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5