8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 430610
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H26ClN3O2/c22-15-3-1-14(2-4-15)12-25-13-21(9-18(25)26)5-7-24(8-6-21)20(27)19-16-10-23-11-17(16)19/h1-4,16-17,19,23H,5-13H2/t16-,17+,19+
• InChIKey: PHDILHYEXODVJF-DZFIZOCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-2-(4-chlorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5731826
• LogD (pH = 7.4): -2.4052343
• Log P: 0.6662166
• Molar Refractivity: 104.6084 cm^3
• Polarizability: 40.855114 Å^3
• Polar Surface Area: 52.65 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: 1.44
• LOG S: -3.26
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3