1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 565307
• Molecular Formular: C16H27N3O3S
• Molecular Mass: 341.46888
• Monoisotopic Mass: 341.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12-15(23-11-17-12)3-4-16(22)19-8-13(14(9-19)10-21)7-18(2)5-6-20/h11,13-14,20-21H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KIXGTKJVPHHPNI-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2171736
• LogD (pH = 7.4): -2.6221728
• Log P: -1.0172815
• Molar Refractivity: 91.4833 cm^3
• Polarizability: 35.2535 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.32
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8