9-{[4-(2-aminoethyl)phenyl]methyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 560424
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)CCN)CC2)C(C)C
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H33N3O/c1-17(2)24-16-21(9-7-20(24)25)10-13-23(14-11-21)15-19-5-3-18(4-6-19)8-12-22/h3-6,17H,7-16,22H2,1-2H3
• InChIKey: DOPCEABKRQXRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(2-aminoethyl)phenyl]methyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[4-(2-aminoethyl)phenyl]methyl}-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-(2-aminoethyl)benzyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.268441
• LogD (pH = 7.4): -2.0144596
• Log P: 1.9869986
• Molar Refractivity: 104.1586 cm^3
• Polarizability: 40.694397 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.47
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5