9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 555769
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)c(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H29N5O3/c1-16-19(29-17(2)23-16)20(28)25-11-6-21(7-12-25)5-4-18(27)26(14-21)10-3-9-24-13-8-22-15-24/h8,13,15H,3-7,9-12,14H2,1-2H3
• InChIKey: KBPDCDOHSYTLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2938416
• LogD (pH = 7.4): -0.8296696
• Log P: -0.7610043
• Molar Refractivity: 108.5169 cm^3
• Polarizability: 40.996864 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.22
• LOG S: -2.38
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5