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

• ChemBase ID: 395458
• Molecular Formular: C31H40ClN5OS
• Molecular Mass: 566.2002
• Monoisotopic Mass: 565.26420961
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1nccc(n1)C
• InChI: InChI=1S/C31H40ClN5OS/c1-20-5-6-33-31(34-20)39-27-17-28(37(19-27)18-21-3-2-4-26(32)16-21)30(38)36-9-7-35(8-10-36)29-24-12-22-11-23(14-24)15-25(29)13-22/h2-6,16,22-25,27-29H,7-15,17-19H2,1H3/t22?,23?,24?,25?,27-,28-,29?/m0/s1
• InChIKey: UQHAQILZMCLLIY-WEDAZTSRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.78950113
• LogD (pH = 7.4): 3.4254801
• Log P: 4.8512344
• Molar Refractivity: 159.143 cm^3
• Polarizability: 62.284027 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: 6.25
• LOG S: -4.74
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6