9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 512251
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)O)Cl)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)Cl)O)CCC1=O
• InChI: InChI=1S/C20H25ClN2O3/c1-2-9-23-14-20(6-5-18(23)25)7-10-22(11-8-20)19(26)13-15-3-4-17(24)16(21)12-15/h2-4,12,24H,1,5-11,13-14H2
• InChIKey: IZTMFVBVKFUYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(3-chloro-4-hydroxyphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(3-chloro-4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1660883
• LogD (pH = 7.4): 2.0569808
• Log P: 2.1676762
• Molar Refractivity: 102.0917 cm^3
• Polarizability: 39.335583 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4