(4S,6R)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 540419
• Molecular Formular: C24H30N4OS
• Molecular Mass: 422.5862
• Monoisotopic Mass: 422.2140326
• SMILES: C1(=S)N[C@H](C(=O)NCC2(N(Cc3ccccc3)C)Cc3c(C2)cccc3)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N4OS/c1-17-12-21(27-23(30)26-17)22(29)25-16-24(13-19-10-6-7-11-20(19)14-24)28(2)15-18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)(H2,26,27,30)/t17-,21+/m1/s1
• InChIKey: JFOWSDQFKXMTAS-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-6-methyl-2-thioxohexahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014137
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.046034154
• LogD (pH = 7.4): 1.5379843
• Log P: 3.164747
• Molar Refractivity: 125.6596 cm^3
• Polarizability: 49.029465 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.9
• LOG S: -4.97
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 6