8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 400971
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ncc(nc1)O)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H23N5O3/c26-17-11-22-16(10-23-17)19(28)24-9-1-5-20(13-24)6-2-18(27)25(14-20)12-15-3-7-21-8-4-15/h3-4,7-8,10-11H,1-2,5-6,9,12-14H2,(H,23,26)
• InChIKey: HLKDTIILOJCHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695728
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.04974373
• LogD (pH = 7.4): 0.056107406
• Log P: 0.059887413
• Molar Refractivity: 102.0022 cm^3
• Polarizability: 38.894352 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.99
• LOG S: -1.15
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3