9-benzoyl-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 515956
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccccc1)CC2)CCc1ccncc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H27N3O2/c27-21-6-10-23(18-26(21)15-9-19-7-13-24-14-8-19)11-16-25(17-12-23)22(28)20-4-2-1-3-5-20/h1-5,7-8,13-14H,6,9-12,15-18H2
• InChIKey: NQHRZDMESJLFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzoyl-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-benzoyl-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-benzoyl-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8349507
• LogD (pH = 7.4): 1.9495074
• Log P: 1.9512435
• Molar Refractivity: 109.3026 cm^3
• Polarizability: 41.861214 Å^3
• Polar Surface Area: 53.51 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: 1.34
• LOG S: -1.8
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4