8-(2-aminopyrimidin-4-yl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 783548
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)ccnc1N
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)c2ccnc(n2)N)CCC1=O)C
• InChI: InChI=1S/C18H29N5O/c1-14(2)6-11-23-13-18(8-4-16(23)24)7-3-10-22(12-18)15-5-9-20-17(19)21-15/h5,9,14H,3-4,6-8,10-13H2,1-2H3,(H2,19,20,21)
• InChIKey: DLOJNGNWCLPZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyrimidin-4-yl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-aminopyrimidin-4-yl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-4-pyrimidinyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.830524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93803006
• LogD (pH = 7.4): 2.0067155
• Log P: 2.253466
• Molar Refractivity: 97.5411 cm^3
• Polarizability: 36.350365 Å^3
• Polar Surface Area: 75.35 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: 2.44
• LOG S: -3.7
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4