(1S,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 841928
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H26N2O3/c1-4-9-23-16-7-6-15(20(23)24)11-22(12-16)21(25)19-14(3)17-8-5-13(2)10-18(17)26-19/h5,8,10,15-16H,4,6-7,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: FOGOHCWOHIPGLM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0142055
• LogD (pH = 7.4): 3.0142057
• Log P: 3.0142057
• Molar Refractivity: 100.5481 cm^3
• Polarizability: 39.23751 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.68
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3