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

• ChemBase ID: 581750
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)C2(CC2)c2ccc(cc2)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H25N3O3/c1-3-20-16(22)15-10-13(19)11-21(15)17(23)18(8-9-18)12-4-6-14(24-2)7-5-12/h4-7,13,15H,3,8-11,19H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
• InChIKey: ZXQICSBWHREKFW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.596003
• LogD (pH = 7.4): -1.3942012
• Log P: 0.3437061
• Molar Refractivity: 90.5315 cm^3
• Polarizability: 35.594418 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: 0.39
• LOG S: -1.95
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5