5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 752330
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N4O4S/c1-11-4-6-12(7-5-11)13-9-21(10-14(13)20(2)3)26(24,25)15-8-18-17(23)19-16(15)22/h4-8,13-14H,9-10H2,1-3H3,(H2,18,19,22,23)/t13-,14+/m0/s1
• InChIKey: HVMCFHILSDUMGM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.269207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8485391
• LogD (pH = 7.4): -0.14456114
• Log P: 0.14336808
• Molar Refractivity: 98.0454 cm^3
• Polarizability: 38.124638 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -4.6
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3