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

• ChemBase ID: 846686
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)22-19(24)18-10-17(12-23(18)14(3)4)21-11-15-6-8-16(9-7-15)20(25)26-5/h6-9,13-14,17-18,21H,10-12H2,1-5H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: PMRWEVUUAIFFGL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.150979
• LogD (pH = 7.4): 0.54248595
• Log P: 2.1553571
• Molar Refractivity: 102.8006 cm^3
• Polarizability: 40.374115 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -2.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5