9-benzoyl-4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 460159
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C12(N(CCN(C1)CC1[C@@H]3C=C[C@H](C1)C3)C)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1ccccc1)CC1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C24H33N3O/c1-25-13-14-26(17-22-16-19-7-8-21(22)15-19)18-24(25)9-11-27(12-10-24)23(28)20-5-3-2-4-6-20/h2-8,19,21-22H,9-18H2,1H3/t19-,21+,22?/m0/s1
• InChIKey: OCHNKPSSUNNCRF-BMHUVXDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzoyl-4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-benzoyl-4-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-benzoyl-4-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9854232
• LogD (pH = 7.4): -0.15624416
• Log P: 2.487038
• Molar Refractivity: 115.8762 cm^3
• Polarizability: 44.381756 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.12
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3