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

• ChemBase ID: 491258
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O4/c25-19(18-16-12-22-13-17(16)18)23-8-6-21(7-9-23)14-24(20(26)28-21)10-11-27-15-4-2-1-3-5-15/h1-5,16-18,22H,6-14H2/t16-,17+,18+
• InChIKey: JOFWRAKFPSQAOA-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.07239
• LogD (pH = 7.4): -2.9044418
• Log P: 0.16700909
• Molar Refractivity: 102.4486 cm^3
• Polarizability: 40.378582 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.19
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5