2-cyclobutyl-9-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 439068
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](NC)CO)CC2)C1CCC1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCC1)CO
• InChI: InChI=1S/C17H29N3O3/c1-18-14(11-21)16(23)19-9-7-17(8-10-19)6-5-15(22)20(12-17)13-3-2-4-13/h13-14,18,21H,2-12H2,1H3/t14-/m0/s1
• InChIKey: UNKFFYZEGFDDIS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-9-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclobutyl-9-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclobutyl-9-(N-methyl-L-seryl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.4055 cm^3
• Polarizability: 34.442432 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.91085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.457405
• LogD (pH = 7.4): -1.7477361
• Log P: -0.75795484

供应商提供(Chembridge)

• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -1.97