(3S,5R)-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 703417
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2NC[C@H](C2)O)CC1)Cc1ncsc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H23N5O2S/c23-14-7-15(19-8-14)17(24)21-4-1-12(2-5-21)16-18-3-6-22(16)9-13-10-25-11-20-13/h3,6,10-12,14-15,19,23H,1-2,4-5,7-9H2/t14-,15+/m0/s1
• InChIKey: MNMOKPVNTQIBKT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,5R)-5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S,5R)-5-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.392846
• LogD (pH = 7.4): -2.4036996
• Log P: -0.64171875
• Molar Refractivity: 94.385 cm^3
• Polarizability: 36.6362 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.68
• LOG S: -1.71
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4