9-(4-hydroxy-3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 348887
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C23H27N3O3/c1-17-14-19(2-3-20(17)27)22(29)25-12-8-23(9-13-25)7-4-21(28)26(16-23)15-18-5-10-24-11-6-18/h2-3,5-6,10-11,14,27H,4,7-9,12-13,15-16H2,1H3
• InChIKey: IVLNMZPEYPQERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7626319
• LogD (pH = 7.4): 1.8550389
• Log P: 1.8724383
• Molar Refractivity: 111.5697 cm^3
• Polarizability: 42.392216 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -0.95
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3