(3S,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 677269
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc2c(OC(C2)(C)C)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2)11-16-10-15(6-7-19(16)24-20)12-21-13-17(18(23)14-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: JBCGHBLMOFKXFP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7716646
• LogD (pH = 7.4): 0.7459134
• Log P: 2.6209292
• Molar Refractivity: 97.2553 cm^3
• Polarizability: 38.19501 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -2.7
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3