(1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 386324
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N2O2/c1-12-6-7-17-16(8-12)13(2)18(23-17)11-21-9-14-4-3-5-15(10-21)20-19(14)22/h6-8,14-15H,3-5,9-11H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: AONWMEYXGSTMRO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28490853
• LogD (pH = 7.4): 1.2117906
• Log P: 2.9991722
• Molar Refractivity: 90.6507 cm^3
• Polarizability: 36.090603 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.58
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2