(2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 532971
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)c1cccc(c1)OC)N
• InChI: InChI=1S/C21H25N3O3/c1-3-23-20(25)19-12-17(22)13-24(19)21(26)16-8-4-6-14(10-16)15-7-5-9-18(11-15)27-2/h4-11,17,19H,3,12-13,22H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: IFRDMGOQESAYOM-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(3'-methoxybiphenyl-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5641495
• LogD (pH = 7.4): -0.36208665
• Log P: 1.3754914
• Molar Refractivity: 104.343 cm^3
• Polarizability: 41.52218 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.45
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5