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

• ChemBase ID: 419474
• Molecular Formular: C22H30FN5OS
• Molecular Mass: 431.5699032
• Monoisotopic Mass: 431.21550983
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H30FN5OS/c1-15-10-16(2)26-22(25-15)30-19-12-20(21(29)24-8-9-27(3)4)28(14-19)13-17-6-5-7-18(23)11-17/h5-7,10-11,19-20H,8-9,12-14H2,1-4H3,(H,24,29)/t19-,20+/m1/s1
• InChIKey: MBERJIVROCQVSQ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.669865
• LogD (pH = 7.4): 1.0977614
• Log P: 2.2933083
• Molar Refractivity: 120.7682 cm^3
• Polarizability: 46.340855 Å^3
• Polar Surface Area: 61.36 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: 3.26
• LOG S: -3.31
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7