(5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 410917
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-5-3-6-16(11-14)18-12-23-15(2)24-21(18)17-7-4-10-26(13-17)22(28)19-8-9-20(27)25-19/h3,5-6,11-12,17,19H,4,7-10,13H2,1-2H3,(H,25,27)/t17?,19-/m0/s1
• InChIKey: SBWOVHJFSZLWBO-NNBQYGFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• Synonyms: (5S)-5-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1189024
• LogD (pH = 7.4): 2.1189811
• Log P: 2.1190293
• Molar Refractivity: 107.4032 cm^3
• Polarizability: 42.39073 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.65
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3