methyl (2S)-1-(2-{4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate

• ChemBase ID: 833415
• Molecular Formular: C25H35N5O3S
• Molecular Mass: 485.6421
• Monoisotopic Mass: 485.24606101
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCSc3n(ccn3)C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C25H35N5O3S/c1-28-16-11-27-25(28)34-17-12-26-20-9-14-29(15-10-20)21-7-5-19(6-8-21)18-23(31)30-13-3-4-22(30)24(32)33-2/h5-8,11,16,20,22,26H,3-4,9-10,12-15,17-18H2,1-2H3/t22-/m0/s1
• InChIKey: VGHZSMYQBSBNRL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-{4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-{4-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({4-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}acetyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0948637
• LogD (pH = 7.4): 0.072257556
• Log P: 2.2045455
• Molar Refractivity: 136.0821 cm^3
• Polarizability: 52.376034 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -6.0
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9