3-(2-methoxybenzoyl)-N-methyl-N-(prop-2-en-1-yl)-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 445714
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC2(CC1)CCC(N(CC=C)C)CC2
• Canonical SMILES: C=CCN(C1CCC2(CC1)CCN(CC2)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C22H32N2O2/c1-4-15-23(2)18-9-11-22(12-10-18)13-16-24(17-14-22)21(25)19-7-5-6-8-20(19)26-3/h4-8,18H,1,9-17H2,2-3H3
• InChIKey: FOCRJGDAOWDLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-N-methyl-N-(prop-2-en-1-yl)-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-N-methyl-N-(prop-2-en-1-yl)-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-allyl-3-(2-methoxybenzoyl)-N-methyl-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.028727025
• LogD (pH = 7.4): 1.0471967
• Log P: 3.4742572
• Molar Refractivity: 107.1185 cm^3
• Polarizability: 41.29666 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5