(1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 631173
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H28N2O3/c1-22-17-8-5-15(19(22)24)13-23(14-17)20(25)21(11-3-4-12-21)16-6-9-18(26-2)10-7-16/h6-7,9-10,15,17H,3-5,8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JURRSJRLFOYBSL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3758135
• LogD (pH = 7.4): 2.3758142
• Log P: 2.3758142
• Molar Refractivity: 99.4644 cm^3
• Polarizability: 38.858204 Å^3
• Polar Surface Area: 49.85 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: 2.47
• LOG S: -3.91
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3