N-(2-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase ID: 396298
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H25N3O3/c1-12(22)20-8-9-24-15-6-4-14(5-7-15)18(23)21-10-16(13-2-3-13)17(19)11-21/h4-7,13,16-17H,2-3,8-11,19H2,1H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: PZEBUXATZWXYEM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• Synonyms: N-[2-(4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}phenoxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.945141
• LogD (pH = 7.4): -1.9406432
• Log P: 0.033833247
• Molar Refractivity: 91.0668 cm^3
• Polarizability: 35.3821 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.73
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6