(3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 710083
• Molecular Formular: C13H18F2N4O2S
• Molecular Mass: 332.3694264
• Monoisotopic Mass: 332.11185328
• SMILES: c1(C(=O)N2C[C@H](N3CCC(CC3)(F)F)[C@H](C2)O)c(nns1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)C(=O)c1snnc1C
• InChI: InChI=1S/C13H18F2N4O2S/c1-8-11(22-17-16-8)12(21)19-6-9(10(20)7-19)18-4-2-13(14,15)3-5-18/h9-10,20H,2-7H2,1H3/t9-,10-/m0/s1
• InChIKey: ZUKGIMVCEWTNCF-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4,4-difluoropiperidin-1-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4,4-difluoro-1-piperidinyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42176983
• LogD (pH = 7.4): 0.43433967
• Log P: 0.47006118
• Molar Refractivity: 76.8888 cm^3
• Polarizability: 28.878532 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.77
• LOG S: -1.42
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2