(3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 768924
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: n1c(onc1C)CC1CCN([C@@H]2[C@H](CN(C2)Cc2c(ccs2)C)O)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1sccc1C
• InChI: InChI=1S/C19H28N4O2S/c1-13-5-8-26-18(13)12-22-10-16(17(24)11-22)23-6-3-15(4-7-23)9-19-20-14(2)21-25-19/h5,8,15-17,24H,3-4,6-7,9-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: OZTJHOGTVHXPAK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9220898
• LogD (pH = 7.4): 0.7565403
• Log P: 2.5228965
• Molar Refractivity: 104.2671 cm^3
• Polarizability: 39.61942 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -1.76
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5