(1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 629328
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(c(cc1)OC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O2/c1-14-10-15(4-5-18(14)25-3)11-22-12-16-17(13-22)19(16)20(24)23-8-6-21(2)7-9-23/h4-5,10,16-17,19H,6-9,11-13H2,1-3H3/t16-,17+,19+
• InChIKey: KMPZLFBYGXFKHW-DZFIZOCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-3-(4-methoxy-3-methylbenzyl)-6-[(4-methylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2431529
• LogD (pH = 7.4): -0.21219777
• Log P: 1.2081149
• Molar Refractivity: 100.0917 cm^3
• Polarizability: 38.781868 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.82
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4