(1S,5R)-6-(2-methoxyethyl)-3-(1-phenylcyclohexanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 865697
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H32N2O3/c1-28-15-14-25-20-11-10-18(21(25)26)16-24(17-20)22(27)23(12-6-3-7-13-23)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3/t18-,20+/m0/s1
• InChIKey: JMASONCKDIFZHO-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-(1-phenylcyclohexanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-(1-phenylcyclohexanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1-phenylcyclohexyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9310772
• LogD (pH = 7.4): 2.9310784
• Log P: 2.9310784
• Molar Refractivity: 108.6457 cm^3
• Polarizability: 42.555386 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5