2-(2-methoxyethyl)-9-(2-phenoxypropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 443520
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(Oc1ccccc1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)C(Oc2ccccc2)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-17(27-18-6-4-3-5-7-18)20(25)22-12-10-21(11-13-22)9-8-19(24)23(16-21)14-15-26-2/h3-7,17H,8-16H2,1-2H3
• InChIKey: UVGXDHFQBRDKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-(2-phenoxypropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-(2-phenoxypropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-(2-phenoxypropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.292385
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3402992
• LogD (pH = 7.4): 1.3402995
• Log P: 1.3402995
• Molar Refractivity: 102.9209 cm^3
• Polarizability: 40.29207 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: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.32
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6