6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase ID: 584275
• Molecular Formular: C23H32ClN3O
• Molecular Mass: 401.97268
• Monoisotopic Mass: 401.22339034
• SMILES: C1(C2(C1)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC21CCN(CC2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C23H32ClN3O/c1-25-10-5-11-27(15-14-25)22(28)21-17-23(21)8-12-26(13-9-23)18-20(24)16-19-6-3-2-4-7-19/h2-4,6-7,16,21H,5,8-15,17-18H2,1H3/b20-16-
• InChIKey: BGKCSEGBOWRPAW-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octane
• Synonyms: 6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6617965
• LogD (pH = 7.4): 1.6155932
• Log P: 2.5052612
• Molar Refractivity: 117.77 cm^3
• Polarizability: 45.369785 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -1.87
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4