8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 657924
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H15N5O2/c19-12-15-7-13(20-12)2-5-18(6-3-13)11-9-1-4-14-10(9)16-8-17-11/h1,4,8H,2-3,5-7H2,(H,15,19)(H,14,16,17)
• InChIKey: WPGSVPBYAPRUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8805549
• LogD (pH = 7.4): 0.4251215
• Log P: 0.6200202
• Molar Refractivity: 72.8733 cm^3
• Polarizability: 27.593403 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.52
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 1