propan-2-yl 2-chloro-5-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-amido]benzoate

• ChemBase ID: 638634
• Molecular Formular: C16H20ClN3O3S
• Molecular Mass: 369.8663
• Monoisotopic Mass: 369.0913902
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)[C@H]2NC(=S)N[C@@H](C2)C)c1)Cl
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C16H20ClN3O3S/c1-8(2)23-15(22)11-7-10(4-5-12(11)17)19-14(21)13-6-9(3)18-16(24)20-13/h4-5,7-9,13H,6H2,1-3H3,(H,19,21)(H2,18,20,24)/t9-,13+/m1/s1
• InChIKey: ACPRSEJJNHJTSO-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-amido]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-amido]benzoate
• Synonyms: isopropyl 2-chloro-5-({[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945529
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7835438
• LogD (pH = 7.4): 2.7835426
• Log P: 2.7835438
• Molar Refractivity: 98.3468 cm^3
• Polarizability: 37.577362 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5