methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate

• ChemBase ID: 468926
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N[C@H](C(=O)OC)CC(C)C)CC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-17(2)16-22(26(32)33-3)28-25(31)19-12-14-30(15-13-19)24-20-10-7-11-21(20)27-23(29-24)18-8-5-4-6-9-18/h4-6,8-9,17,19,22H,7,10-16H2,1-3H3,(H,28,31)/t22-/m0/s1
• InChIKey: XMWUGDQLXPSBBM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]pentanoate
• Synonyms: methyl N-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-L-leucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.387863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.567856
• LogD (pH = 7.4): 4.955409
• Log P: 4.963526
• Molar Refractivity: 139.4549 cm^3
• Polarizability: 49.77141 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.77
• LOG S: -7.17
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6