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

• ChemBase ID: 735510
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1NC(=O)NC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O3/c25-16-1-4-19(13-24(16)12-14-2-7-20-8-3-14)5-9-23(10-6-19)17(26)15-11-21-18(27)22-15/h2-3,7-8,15H,1,4-6,9-13H2,(H2,21,22,27)
• InChIKey: ZWVGGWYLWARUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4759175
• LogD (pH = 7.4): -1.3679336
• Log P: -1.3663136
• Molar Refractivity: 98.0303 cm^3
• Polarizability: 37.842396 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.32
• LOG S: -0.79
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3