8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 508806
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23N5O3/c26-17-4-6-20(13-25(17)11-15-3-1-7-21-9-15)5-2-8-24(12-20)19(28)16-10-22-14-23-18(16)27/h1,3,7,9-10,14H,2,4-6,8,11-13H2,(H,22,23,27)
• InChIKey: JZRFIEYLVRCUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-oxo-3H-pyrimidine-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8552438
• LogD (pH = 7.4): -0.7906098
• Log P: -0.7828786
• Molar Refractivity: 102.0129 cm^3
• Polarizability: 39.020313 Å^3
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.79
• LOG S: -0.46
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3