2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 465094
• Molecular Formular: C19H23ClN6O
• Molecular Mass: 386.87852
• Monoisotopic Mass: 386.16218707
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3ccc(Cl)cc3)CC2)cc(nc1N)N
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H23ClN6O/c20-14-3-1-13(2-4-14)11-26-12-19(10-17(26)27)5-7-25(8-6-19)16-9-15(21)23-18(22)24-16/h1-4,9H,5-8,10-12H2,(H4,21,22,23,24)
• InChIKey: YDKRTJXEOZHQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-(2,6-diamino-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.66276604
• LogD (pH = 7.4): 1.9547333
• Log P: 2.136121
• Molar Refractivity: 109.1032 cm^3
• Polarizability: 39.76111 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.64
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3