ethyl 2-[9-(2-methoxybenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate

• ChemBase ID: 323068
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC2(CC1)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CCN(CC2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-3-27-19(24)16-22-12-8-21(9-13-22)10-14-23(15-11-21)20(25)17-6-4-5-7-18(17)26-2/h4-7H,3,8-16H2,1-2H3
• InChIKey: BJUOZNVMYWHVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[9-(2-methoxybenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[9-(2-methoxybenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• Synonyms: ethyl [9-(2-methoxybenzoyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05633984
• LogD (pH = 7.4): 1.5556682
• Log P: 1.7747884
• Molar Refractivity: 104.6859 cm^3
• Polarizability: 40.46275 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.95
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6