2-cyclopentyl-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 827756
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Cn1cccnc1=O
• InChI: InChI=1S/C20H28N4O3/c25-17-6-7-20(15-24(17)16-4-1-2-5-16)8-12-22(13-9-20)18(26)14-23-11-3-10-21-19(23)27/h3,10-11,16H,1-2,4-9,12-15H2
• InChIKey: SRODZXNLCNVGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-[2-(2-oxopyrimidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237326
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06509323
• LogD (pH = 7.4): -0.065092355
• Log P: -0.06509235
• Molar Refractivity: 101.251 cm^3
• Polarizability: 38.801003 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.44
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3