(3S,4S)-4-(4-fluoropiperidin-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 564248
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: [C@@H]1(N2CCC(CC2)F)[C@H](CN(C1)Cc1cnc(c2sccc2)nc1)O
• Canonical SMILES: FC1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H23FN4OS/c19-14-3-5-23(6-4-14)15-11-22(12-16(15)24)10-13-8-20-18(21-9-13)17-2-1-7-25-17/h1-2,7-9,14-16,24H,3-6,10-12H2/t15-,16-/m0/s1
• InChIKey: FCMKNIFEJGVFNE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluoropiperidin-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluoropiperidin-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluoro-1-piperidinyl)-1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1849575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5626719
• LogD (pH = 7.4): 0.23233618
• Log P: 1.4445698
• Molar Refractivity: 107.281 cm^3
• Polarizability: 37.81367 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -1.25
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4