(1S,4S)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 704224
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1C[C@@H]2C[C@@H]1CC2)C1CC1
• InChI: InChI=1S/C22H28N2O3/c25-21(16-2-3-16)23-11-9-20(10-12-23)27-19-7-4-17(5-8-19)22(26)24-14-15-1-6-18(24)13-15/h4-5,7-8,15-16,18,20H,1-3,6,9-14H2/t15-,18-/m0/s1
• InChIKey: RNUVUUVLYUAMON-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9486364
• LogD (pH = 7.4): 1.9486368
• Log P: 1.9486368
• Molar Refractivity: 103.0667 cm^3
• Polarizability: 39.759 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -2.56
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4