(2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 324021
• Molecular Formular: C27H31FN4OS
• Molecular Mass: 478.6246432
• Monoisotopic Mass: 478.22026085
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(ccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1nc(C)cc(n1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H31FN4OS/c1-18-6-4-8-22(12-18)16-32-17-24(34-27-30-19(2)13-20(3)31-27)15-25(32)26(33)29-11-10-21-7-5-9-23(28)14-21/h4-9,12-14,24-25H,10-11,15-17H2,1-3H3,(H,29,33)/t24-,25-/m0/s1
• InChIKey: URXQVUCBVWKZPI-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-[2-(3-fluorophenyl)ethyl]-1-(3-methylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0104933
• LogD (pH = 7.4): 4.5509944
• Log P: 4.8012195
• Molar Refractivity: 137.1579 cm^3
• Polarizability: 52.481724 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.21
• LOG S: -6.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8