7-propyl-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 850654
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H23N5O/c1-2-8-21-9-3-5-17(16(21)23)6-10-22(11-17)15-13-4-7-18-14(13)19-12-20-15/h4,7,12H,2-3,5-6,8-11H2,1H3,(H,18,19,20)
• InChIKey: YBUVNRJTAJPLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-propyl-2-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-propyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5527794
• LogD (pH = 7.4): 1.856793
• Log P: 2.0497003
• Molar Refractivity: 90.389 cm^3
• Polarizability: 34.22849 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.89
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3