9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 564712
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)cc(nc1N)N
• Canonical SMILES: CN1CCC(C1)N1CC2(CCC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H29N7O/c1-23-7-3-13(11-23)25-12-18(4-2-16(25)26)5-8-24(9-6-18)15-10-14(19)21-17(20)22-15/h10,13H,2-9,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: DMGVXPKTDSZBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,6-diaminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,6-diamino-4-pyrimidinyl)-2-(1-methyl-3-pyrrolidinyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08249
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8902714
• LogD (pH = 7.4): -0.8241699
• Log P: 0.21901822
• Molar Refractivity: 104.8725 cm^3
• Polarizability: 38.300323 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.31
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 2