2-(propan-2-yl)-8-[(2-propylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 558397
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)CCC)CCC2)C(C)C
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H32N4O/c1-4-6-18-21-11-17(12-22-18)13-23-10-5-8-20(14-23)9-7-19(25)24(15-20)16(2)3/h11-12,16H,4-10,13-15H2,1-3H3
• InChIKey: FNRRIYPJXXUFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-8-[(2-propylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-8-[(2-propylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-8-[(2-propyl-5-pyrimidinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.117490984
• LogD (pH = 7.4): 1.8621796
• Log P: 2.4301052
• Molar Refractivity: 101.2928 cm^3
• Polarizability: 39.20068 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.21
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5