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

• ChemBase ID: 324402
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-14-6-7-19-16(10-14)15(2)20(24-19)13-21-11-17(18(23)12-21)22-8-4-3-5-9-22/h6-7,10,17-18,23H,3-5,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: VXKDTYGSOBPXFE-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25430995
• LogD (pH = 7.4): 1.3748993
• Log P: 3.1475277
• Molar Refractivity: 97.2265 cm^3
• Polarizability: 38.885895 Å^3
• Polar Surface Area: 39.85 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: 2.88
• LOG S: -3.05
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3