9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 730285
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H23N5O3/c26-17-12-22-16(11-23-17)19(28)24-9-5-20(6-10-24)4-1-18(27)25(14-20)13-15-2-7-21-8-3-15/h2-3,7-8,11-12H,1,4-6,9-10,13-14H2,(H,23,26)
• InChIKey: POMRCRDTYRZSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20565116
• LogD (pH = 7.4): -0.09979784
• Log P: -0.09602004
• Molar Refractivity: 102.1562 cm^3
• Polarizability: 38.894356 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: -1.12
• LOG S: -1.03
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3