9-(3-aminopropanoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 700708
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCN)CC2)C
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-21-14-19(8-11-22(12-9-19)17(23)7-10-20)13-16(18(21)24)15-5-3-2-4-6-15/h2-6,16H,7-14,20H2,1H3
• InChIKey: MHSTULAFDRTJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-aminopropanoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-aminopropanoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-beta-alanyl-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6427715
• LogD (pH = 7.4): -1.4200339
• Log P: 0.2912803
• Molar Refractivity: 94.15 cm^3
• Polarizability: 36.751366 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.44
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3