(1S,4S)-2-(2-chlorophenyl)-5-(3-phenylpropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 678684
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCCc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C20H21ClN2O/c21-17-10-4-5-11-18(17)23-16-13-19(20(23)24)22(14-16)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1
• InChIKey: DCOIRQLSOMJNHP-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-(3-phenylpropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-(3-phenylpropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-(3-phenylpropyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.371002
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9935806
• LogD (pH = 7.4): 3.9674482
• Log P: 4.0169015
• Molar Refractivity: 96.5822 cm^3
• Polarizability: 37.720676 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.81
• LOG S: -3.16
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5