9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 712992
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1ON=C(C1)C)CC2)Cc1cnccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-15-11-17(27-22-15)19(26)23-9-6-20(7-10-23)5-4-18(25)24(14-20)13-16-3-2-8-21-12-16/h2-3,8,12,17H,4-7,9-11,13-14H2,1H3
• InChIKey: MGSZIGLNHRENBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400558
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0676646
• LogD (pH = 7.4): 0.15256888
• Log P: 0.15375522
• Molar Refractivity: 99.7024 cm^3
• Polarizability: 38.729126 Å^3
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -1.22
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 3