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

• ChemBase ID: 333936
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)O
• InChI: InChI=1S/C19H27N3O3/c1-2-16(23)18(25)21-11-7-19(8-12-21)6-3-17(24)22(14-19)13-15-4-9-20-10-5-15/h4-5,9-10,16,23H,2-3,6-8,11-14H2,1H3
• InChIKey: GVAMNMGGSPIILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027157454
• LogD (pH = 7.4): 0.0808261
• Log P: 0.082446426
• Molar Refractivity: 94.5972 cm^3
• Polarizability: 36.803223 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: 0.17
• LOG S: -1.87
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4