N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 314967
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-22-12-5-3-11(4-6-12)13-9-18(10-14(13)16)15(19)7-8-17-23(2,20)21/h3-6,13-14,17H,7-10,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: JPZRVPAKECQIGA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.220699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2576313
• LogD (pH = 7.4): -2.953548
• Log P: -1.3494936
• Molar Refractivity: 86.8542 cm^3
• Polarizability: 34.939495 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.83
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5