(2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 509229
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCO)Cc1sc2c(c1)cccc2
• Canonical SMILES: OCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c1-2-20-19(25)16-10-14(21-18(24)7-8-23)11-22(16)12-15-9-13-5-3-4-6-17(13)26-15/h3-6,9,14,16,23H,2,7-8,10-12H2,1H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: ZJETZDHNQXIWLD-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(1-benzothiophen-2-ylmethyl)-N-ethyl-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(1-benzothien-2-ylmethyl)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9093939
• LogD (pH = 7.4): 0.57038295
• Log P: 0.77641714
• Molar Refractivity: 101.3841 cm^3
• Polarizability: 40.58352 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: 1.08
• LOG S: -2.86
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7