6-(benzyloxy)-4-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 657031
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C22H32N4O3S/c1-15(2)10-25-11-18(29-14-17-7-5-4-6-8-17)12-26(13-20(25)27)21(28)19-9-16(3)23-22(30)24-19/h4-8,15-16,18-19H,9-14H2,1-3H3,(H2,23,24,30)/t16-,18?,19+/m1/s1
• InChIKey: KHLHURNRSXRBDE-WDOSNPKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5371826
• LogD (pH = 7.4): 1.5371825
• Log P: 1.5371826
• Molar Refractivity: 120.4893 cm^3
• Polarizability: 47.15242 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.33
• LOG S: -4.18
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5