methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase ID: 859119
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4onc(c4)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C
• InChI: InChI=1S/C24H32N4O4/c1-17-14-21(32-26-17)16-25-19-9-12-27(13-10-19)20-7-5-18(6-8-20)15-23(29)28-11-3-4-22(28)24(30)31-2/h5-8,14,19,22,25H,3-4,9-13,15-16H2,1-2H3/t22-/m0/s1
• InChIKey: SQDNKWJAJYCMKI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(4-{[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1742241
• LogD (pH = 7.4): 0.5694689
• Log P: 1.3852266
• Molar Refractivity: 122.2298 cm^3
• Polarizability: 46.648296 Å^3
• Polar Surface Area: 87.91 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: 2.73
• LOG S: -4.9
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7