6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 515764
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C16H22N4O4S/c1-18(2-4-21)7-11-8-19(9-12(11)10-22)14(23)13-6-17-16-20(15(13)24)3-5-25-16/h3,5-6,11-12,21-22H,2,4,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: SWDFCSYIKCHTLC-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7205443
• LogD (pH = 7.4): -3.125869
• Log P: -1.5209898
• Molar Refractivity: 95.6683 cm^3
• Polarizability: 36.609596 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.55
• LOG S: -0.15
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 6