1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase ID: 499389
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N1(C(=O)CN2C[C@H](O[C@H](C2)C)C)CC2(CC1)CNCCC2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)CC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H29N3O2/c1-13-8-18(9-14(2)21-13)10-15(20)19-7-5-16(12-19)4-3-6-17-11-16/h13-14,17H,3-12H2,1-2H3/t13-,14+,16?
• InChIKey: NGRFOGBPJVFMFT-MZBDJJRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-2-yl}-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• Synonyms: 2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9761376
• LogD (pH = 7.4): -2.5528667
• Log P: 0.08794625
• Molar Refractivity: 83.0873 cm^3
• Polarizability: 32.9672 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.35
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2