methyl 4-({[(3S,5S)-1-(naphthalen-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase ID: 654411
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O3/c1-19(2)30-27(32)26-15-25(29-16-20-8-12-23(13-9-20)28(33)34-3)18-31(26)17-21-10-11-22-6-4-5-7-24(22)14-21/h4-14,19,25-26,29H,15-18H2,1-3H3,(H,30,32)/t25-,26-/m0/s1
• InChIKey: YDAGMEPYGLCMGY-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3S,5S)-1-(naphthalen-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3S,5S)-5-(isopropylcarbamoyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]amino}methyl)benzoate
• Synonyms: methyl 4-({[(3S,5S)-5-[(isopropylamino)carbonyl]-1-(2-naphthylmethyl)-3-pyrrolidinyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88192946
• LogD (pH = 7.4): 2.492707
• Log P: 4.095924
• Molar Refractivity: 134.696 cm^3
• Polarizability: 53.824326 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.72
• LOG S: -4.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7