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

• ChemBase ID: 609647
• Molecular Formular: C29H30FN5OS
• Molecular Mass: 515.6448032
• Monoisotopic Mass: 515.21550983
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H30FN5OS/c30-23-10-4-7-13-26(23)33-14-16-34(17-15-33)28(36)27-18-22(20-35(27)19-21-8-2-1-3-9-21)37-29-31-24-11-5-6-12-25(24)32-29/h1-13,22,27H,14-20H2,(H,31,32)/t22-,27+/m1/s1
• InChIKey: RUENGVMXJFOOLC-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.808805
• LogD (pH = 7.4): 4.568565
• Log P: 5.1890717
• Molar Refractivity: 146.7849 cm^3
• Polarizability: 57.387257 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -6.35
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6