11-(3-methoxybenzoyl)-4-[(2E)-2-methylbut-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 715305
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC2(OCCN(C2)C/C(=C/C)/C)COCC1
• Canonical SMILES: C/C=C(/CN1CCOC2(C1)COCCN(C2)C(=O)c1cccc(c1)OC)\C
• InChI: InChI=1S/C21H30N2O4/c1-4-17(2)13-22-8-11-27-21(14-22)15-23(9-10-26-16-21)20(24)18-6-5-7-19(12-18)25-3/h4-7,12H,8-11,13-16H2,1-3H3/b17-4+
• InChIKey: QINAWMJBXCKJMA-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3-methoxybenzoyl)-4-[(2E)-2-methylbut-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(3-methoxybenzoyl)-4-[(2E)-2-methylbut-2-en-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 11-(3-methoxybenzoyl)-4-[(2E)-2-methyl-2-buten-1-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46758634
• LogD (pH = 7.4): 1.8747524
• Log P: 2.0399926
• Molar Refractivity: 106.2391 cm^3
• Polarizability: 40.833866 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -5.05
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4