(1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 721523
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H20ClNO/c1-11-8-13(16)3-5-15(11)18-7-6-17-10-12-2-4-14(17)9-12/h3,5,8,12,14H,2,4,6-7,9-10H2,1H3/t12-,14-/m0/s1
• InChIKey: MRXDRWSUHFDNRD-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5180049
• LogD (pH = 7.4): 2.0765977
• Log P: 3.7532582
• Molar Refractivity: 74.9385 cm^3
• Polarizability: 29.425547 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.5
• LOG S: -4.51
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4