(1S,5R)-3-[2-(3-methoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 518882
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H22N2O3/c1-22-15-7-2-4-12(8-15)9-16(20)19-10-13-5-3-6-14(11-19)18-17(13)21/h2,4,7-8,13-14H,3,5-6,9-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: NOKNYSQVHCLRDC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0722946
• LogD (pH = 7.4): 1.0722946
• Log P: 1.0722947
• Molar Refractivity: 82.6934 cm^3
• Polarizability: 32.22873 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.58
• LOG S: -1.9
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3