(1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 472870
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)OC)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H28N2O4/c1-4-9-22-16-7-6-15(20(22)24)12-21(13-16)19(23)11-14-5-8-17(25-2)18(10-14)26-3/h5,8,10,15-16H,4,6-7,9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MUZSWWPIUAPTBK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3,4-dimethoxyphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5730609
• LogD (pH = 7.4): 1.5730612
• Log P: 1.5730612
• Molar Refractivity: 98.7249 cm^3
• Polarizability: 38.43666 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.49
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6