(3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 643430
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N1(C(=O)c2c(nccc2)SCCc2ccccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-14-24(15-22(16,26)18-9-10-18)21(25)19-8-5-12-23-20(19)27-13-11-17-6-3-2-4-7-17/h2-8,12,16,18,26H,9-11,13-15H2,1H3/t16-,22+/m1/s1
• InChIKey: XTMANRMOWSUAER-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6271186
• LogD (pH = 7.4): 3.627363
• Log P: 3.6273663
• Molar Refractivity: 110.369 cm^3
• Polarizability: 42.42259 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.4
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6