8-[(2S)-2-(methylamino)propanoyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 460138
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](NC)C)CC2)C/C=C/c1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-17(22-2)20(26)23-13-10-21(11-14-23)15-19(25)24(16-21)12-6-9-18-7-4-3-5-8-18/h3-9,17,22H,10-16H2,1-2H3/b9-6+/t17-/m0/s1
• InChIKey: YFIAEQARLKIYNA-NADMHLTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-(methylamino)propanoyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-(methylamino)propanoyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(N-methyl-L-alanyl)-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7498045
• LogD (pH = 7.4): -0.24982935
• Log P: 1.2686421
• Molar Refractivity: 104.3798 cm^3
• Polarizability: 40.27109 Å^3
• Polar Surface Area: 52.65 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: 1.92
• LOG S: -3.43
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5