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

• ChemBase ID: 447359
• Molecular Formular: C30H37ClFN5OS
• Molecular Mass: 570.1640832
• Monoisotopic Mass: 569.23913773
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccn1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)Sc1ncccn1)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C30H37ClFN5OS/c31-25-3-1-4-26(32)24(25)18-37-17-23(39-30-33-5-2-6-34-30)16-27(37)29(38)36-9-7-35(8-10-36)28-21-12-19-11-20(14-21)15-22(28)13-19/h1-6,19-23,27-28H,7-18H2/t19?,20?,21?,22?,23-,27-,28?/m0/s1
• InChIKey: DWWQXDSPDSMOSA-NNPPXWSMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3608482
• LogD (pH = 7.4): 3.475183
• Log P: 4.8625665
• Molar Refractivity: 154.7679 cm^3
• Polarizability: 60.198544 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: 5.89
• LOG S: -4.41
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6