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

• ChemBase ID: 403947
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c23-20(17-4-2-1-3-5-17)21(29)26-12-9-22(10-13-26)8-6-19(28)27(15-22)11-7-18-14-24-16-25-18/h1-5,14,16,20H,6-13,15,23H2,(H,24,25)/t20-/m1/s1
• InChIKey: QKYPGXOBGDPJGV-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.721357
• LogD (pH = 7.4): -0.3107055
• Log P: 0.23839442
• Molar Refractivity: 110.8836 cm^3
• Polarizability: 43.16024 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.84
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5