1-(adamantan-2-yl)-4-[(2S,4S)-1-benzyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 509418
• Molecular Formular: C33H43N3O2S
• Molecular Mass: 545.77842
• Monoisotopic Mass: 545.30759863
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C33H43N3O2S/c1-38-28-7-9-29(10-8-28)39-30-20-31(36(22-30)21-23-5-3-2-4-6-23)33(37)35-13-11-34(12-14-35)32-26-16-24-15-25(18-26)19-27(32)17-24/h2-10,24-27,30-32H,11-22H2,1H3/t24?,25?,26?,27?,30-,31-,32?/m0/s1
• InChIKey: JEXGGOIYLFTVAM-IXTRDPGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-[(2S,4S)-1-benzyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-[(2S,4S)-1-benzyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-(2-adamantyl)-4-{(4S)-1-benzyl-4-[(4-methoxyphenyl)thio]-L-prolyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.010635414
• LogD (pH = 7.4): 3.3688068
• Log P: 5.2028728
• Molar Refractivity: 159.5996 cm^3
• Polarizability: 62.95019 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 7.01
• LOG S: -4.26
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6