(3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 722520
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: N1(C(=O)Nc2c(cc(cc2C)Cl)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1c(C)cc(cc1C)Cl
• InChI: InChI=1S/C18H27ClN4O2/c1-12-8-14(19)9-13(2)17(12)20-18(25)23-10-15(16(24)11-23)22-6-4-21(3)5-7-22/h8-9,15-16,24H,4-7,10-11H2,1-3H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: JULRTEFUHQSQBT-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.74
• LOG S: -2.51
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 102.0112 cm^3
• Polarizability: 38.700188 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.597086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28339347
• LogD (pH = 7.4): 1.4654673
• Log P: 2.0793216