9-[(2R)-2-amino-2-cyclohexylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 472556
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](C1CCCCC1)N)CC2)Cc1ccncc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)N)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H34N4O2/c24-21(19-4-2-1-3-5-19)22(29)26-14-10-23(11-15-26)9-6-20(28)27(17-23)16-18-7-12-25-13-8-18/h7-8,12-13,19,21H,1-6,9-11,14-17,24H2/t21-/m1/s1
• InChIKey: OZVMTVUMVJGMPW-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-amino-2-cyclohexylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R)-2-amino-2-cyclohexylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2R)-2-amino-2-cyclohexylacetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -2.3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 112.7271 cm^3
• Polarizability: 44.33142 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6099573
• LogD (pH = 7.4): 0.08912542
• Log P: 1.2105175