8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 833267
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: n1c(cc(nc1N)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)N1CCCC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)5-10-27-15-21(14-19(27)28)6-11-26(12-7-21)18-13-17(23-20(22)24-18)25-8-3-4-9-25/h5,13H,3-4,6-12,14-15H2,1-2H3,(H2,22,23,24)
• InChIKey: VXHQZYJODDBAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.030363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2182864
• LogD (pH = 7.4): 2.4003553
• Log P: 2.5116165
• Molar Refractivity: 116.0732 cm^3
• Polarizability: 42.04068 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.62
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4