2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 472008
• Molecular Formular: C34H34FN5O2S
• Molecular Mass: 595.7294632
• Monoisotopic Mass: 595.24172457
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C34H34FN5O2S/c1-42-32-15-14-23(25-8-2-3-9-26(25)32)21-40-22-24(43-34-36-28-11-5-6-12-29(28)37-34)20-31(40)33(41)39-18-16-38(17-19-39)30-13-7-4-10-27(30)35/h2-15,24,31H,16-22H2,1H3,(H,36,37)/t24-,31+/m1/s1
• InChIKey: DYAXVRUNUJEMGB-XJFCNFDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(3R,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-({(3R,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[(4-methoxy-1-naphthyl)methyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.437877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.334714
• LogD (pH = 7.4): 5.118641
• Log P: 6.0208774
• Molar Refractivity: 169.6983 cm^3
• Polarizability: 67.42538 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.8
• LOG S: -7.41
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 6