(2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 681958
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)c2cc(O)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCC1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)O)NC(=O)CCC1CC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-19(26)17-11-15(22-18(25)9-8-13-6-7-13)12-23(17)20(27)14-4-3-5-16(24)10-14/h3-5,10,13,15,17,24H,2,6-9,11-12H2,1H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: JHVKDFZNASMOCD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-cyclopropylpropanoyl)amino]-N-ethyl-1-(3-hydroxybenzoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.815309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.813976
• LogD (pH = 7.4): 0.79791504
• Log P: 0.81418496
• Molar Refractivity: 100.7436 cm^3
• Polarizability: 38.705738 Å^3
• Polar Surface Area: 98.74 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: -0.52
• LOG S: -2.21
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7