(2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 849321
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC1CCCC1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)CC1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-22-21(27)19-12-17(23-20(26)11-15-6-3-4-7-15)14-24(19)13-16-8-5-9-18(25)10-16/h5,8-10,15,17,19,25H,2-4,6-7,11-14H2,1H3,(H,22,27)(H,23,26)/t17-,19-/m0/s1
• InChIKey: VULGLKNMUNVFBP-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclopentylacetyl)amino]-N-ethyl-1-(3-hydroxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99891657
• LogD (pH = 7.4): 1.8611256
• Log P: 1.9021579
• Molar Refractivity: 105.0155 cm^3
• Polarizability: 41.040863 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -2.33
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7