2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine

• ChemBase ID: 322635
• Molecular Formular: C32H42ClN5OS
• Molecular Mass: 580.22678
• Monoisotopic Mass: 579.27985967
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C32H42ClN5OS/c1-20-11-21(2)35-32(34-20)40-28-17-29(38(19-28)18-22-3-5-27(33)6-4-22)31(39)37-9-7-36(8-10-37)30-25-13-23-12-24(15-25)16-26(30)14-23/h3-6,11,23-26,28-30H,7-10,12-19H2,1-2H3/t23?,24?,25?,26?,28-,29-,30?/m0/s1
• InChIKey: OAQCKUAWXZJOAU-DGMOKBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• Synonyms: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(4-chlorobenzyl)-3-pyrrolidinyl]thio}-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9441183
• LogD (pH = 7.4): 3.5595355
• Log P: 4.9826045
• Molar Refractivity: 163.7345 cm^3
• Polarizability: 64.047005 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 6.75
• LOG S: -5.32
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6