3-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase ID: 489163
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(=O)CCN)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-2-22-15-18(17-6-4-3-5-7-17)14-20(16-22)9-12-23(13-10-20)19(24)8-11-21/h3-7,18H,2,8-16,21H2,1H3
• InChIKey: VYRZUYOHXKPEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one
• Synonyms: 3-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-3-oxo-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9205837
• LogD (pH = 7.4): -2.4933782
• Log P: 1.421975
• Molar Refractivity: 99.1702 cm^3
• Polarizability: 38.85323 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.75
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4