1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 564434
• Molecular Formular: C31H39ClN4OS
• Molecular Mass: 551.18556
• Monoisotopic Mass: 550.25331057
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ccccn1
• InChI: InChI=1S/C31H39ClN4OS/c32-26-5-3-4-21(17-26)19-36-20-27(38-29-6-1-2-7-33-29)18-28(36)31(37)35-10-8-34(9-11-35)30-24-13-22-12-23(15-24)16-25(30)14-22/h1-7,17,22-25,27-28,30H,8-16,18-20H2/t22?,23?,24?,25?,27-,28-,30?/m0/s1
• InChIKey: LMIASSKUWJOEOH-XICOSQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-(2-adamantyl)-4-[(4S)-1-(3-chlorobenzyl)-4-(2-pyridinylthio)-L-prolyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0711871
• LogD (pH = 7.4): 3.8853004
• Log P: 5.341374
• Molar Refractivity: 156.0978 cm^3
• Polarizability: 61.39553 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 6.71
• LOG S: -4.33
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6