methyl (2S)-1-(2-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate

• ChemBase ID: 559365
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4n5c(nc4)cccc5)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C27H33N5O3/c1-35-27(34)24-5-4-14-32(24)26(33)17-20-7-9-22(10-8-20)30-15-11-21(12-16-30)28-18-23-19-29-25-6-2-3-13-31(23)25/h2-3,6-10,13,19,21,24,28H,4-5,11-12,14-18H2,1H3/t24-/m0/s1
• InChIKey: YLRFGJACFKTNOU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}phenyl)acetyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6576442
• LogD (pH = 7.4): 0.039010372
• Log P: 1.6756146
• Molar Refractivity: 136.0747 cm^3
• Polarizability: 51.840633 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.55
• LOG S: -5.43
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7