(3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 694074
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-24-20-11-16-7-5-6-15(16)10-17(20)12-21-13-18(19(23)14-21)22-8-3-2-4-9-22/h10-11,18-19,23H,2-9,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: SQWCKNNLXWIGAC-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44502494
• LogD (pH = 7.4): 1.1152596
• Log P: 2.8915746
• Molar Refractivity: 97.7699 cm^3
• Polarizability: 38.116856 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.77
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4