(3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 782529
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCCCC)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-2-3-6-13-26-17-9-7-16(8-10-17)21-20(25)23-14-18(19(24)15-23)22-11-4-5-12-22/h7-10,18-19,24H,2-6,11-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: CIICDUQIHWDVJG-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3'S*,4'S*)-4'-hydroxy-N-[4-(pentyloxy)phenyl]-1,3'-bipyrrolidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22946313
• LogD (pH = 7.4): 1.5271761
• Log P: 2.6179085
• Molar Refractivity: 103.5527 cm^3
• Polarizability: 39.80752 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7