9-[(2S)-2-amino-3-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 676567
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CO)CC2)CCc1nc[nH]c1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)N
• InChI: InChI=1S/C17H27N5O3/c18-14(10-23)16(25)21-7-4-17(5-8-21)3-1-15(24)22(11-17)6-2-13-9-19-12-20-13/h9,12,14,23H,1-8,10-11,18H2,(H,19,20)/t14-/m0/s1
• InChIKey: LGJDDWTUHPKMEF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-amino-3-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-amino-3-hydroxypropanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-L-seryl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.228665
• LogD (pH = 7.4): -2.8030567
• Log P: -2.1761806
• Molar Refractivity: 92.5633 cm^3
• Polarizability: 36.07962 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.98
• LOG S: -2.22
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 5