N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase ID: 348967
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: C(=O)(NCC1OC2(CCN(CC2)C/C=C/c2ccc(N(C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H35N3O2/c1-29(2)24-12-10-22(11-13-24)7-6-18-30-19-16-27(17-20-30)15-14-25(32-27)21-28-26(31)23-8-4-3-5-9-23/h3-13,25H,14-21H2,1-2H3,(H,28,31)/b7-6+
• InChIKey: VISLHQDOIJQNOT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC Traditional name: N-({8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• Synonyms: N-[(8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78170735
• LogD (pH = 7.4): 2.5361624
• Log P: 3.8591588
• Molar Refractivity: 132.9883 cm^3
• Polarizability: 50.286247 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -7.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6