4-{[(2S,4S)-2-[4-(adamantan-2-yl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}quinoline

• ChemBase ID: 786750
• Molecular Formular: C36H44N4O2S
• Molecular Mass: 596.82516
• Monoisotopic Mass: 596.31849767
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C36H44N4O2S/c1-42-29-6-8-30(9-7-29)43-31-21-34(40(23-31)22-26-10-11-37-33-5-3-2-4-32(26)33)36(41)39-14-12-38(13-15-39)35-27-17-24-16-25(19-27)20-28(35)18-24/h2-11,24-25,27-28,31,34-35H,12-23H2,1H3/t24?,25?,27?,28?,31-,34-,35?/m0/s1
• InChIKey: KYGOZGQXXHJOBF-MITUSOINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.086138465
• LogD (pH = 7.4): 3.3257866
• Log P: 5.3605275
• Molar Refractivity: 173.5209 cm^3
• Polarizability: 69.58657 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 6.9
• LOG S: -4.78
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6