6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 711911
• Molecular Formular: C28H37N3O
• Molecular Mass: 431.61288
• Monoisotopic Mass: 431.29366282
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C28H37N3O/c1-30(2)25-14-12-24(13-15-25)11-7-19-31-20-16-28(17-21-31)22-26(28)27(32)29-18-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-15,26H,6,10,16-22H2,1-2H3,(H,29,32)/b11-7+
• InChIKey: BZYMQXMRNZWJHP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.78
• LogD (pH = 7.4): 3.58162
• Log P: 4.7034893
• Molar Refractivity: 135.6388 cm^3
• Polarizability: 51.68993 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.32
• LOG S: -6.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8