7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 779549
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-15(23-8-4-7-18(12-23)11-21-17(25)26-18)13-9-19-16(20-10-13)22-14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,21,25)(H,19,20,22)
• InChIKey: XWTWUORCWOPVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-anilino-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.096696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3253965
• LogD (pH = 7.4): 1.3253939
• Log P: 1.3254019
• Molar Refractivity: 94.1753 cm^3
• Polarizability: 35.497604 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.33
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3