N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 333346
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)sc(nc1)CN1CCCC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc(s1)CN1CCCC1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-14-9-12-5-1-2-6-13(12)17(14)20-18(23)15-10-19-16(24-15)11-21-7-3-4-8-21/h1-2,5-6,10,14,17,22H,3-4,7-9,11H2,(H,20,23)/t14-,17-/m1/s1
• InChIKey: NISKWLIDUBNGIO-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.502873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3963347
• LogD (pH = 7.4): 1.3993843
• Log P: 1.4529488
• Molar Refractivity: 93.9912 cm^3
• Polarizability: 35.979435 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.96
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4