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

• ChemBase ID: 643708
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(C(C)C)O)CC2)Cc1ccncc1
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)18(25)19(26)22-11-7-20(8-12-22)6-3-17(24)23(14-20)13-16-4-9-21-10-5-16/h4-5,9-10,15,18,25H,3,6-8,11-14H2,1-2H3
• InChIKey: TUCDJSCJUCVHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33781537
• LogD (pH = 7.4): 0.44579843
• Log P: 0.44741926
• Molar Refractivity: 99.0688 cm^3
• Polarizability: 38.640503 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -0.96
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4