2-(3-methoxypropyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 791313
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncnc3c2cc[nH]3)CCC1=O
• InChI: InChI=1S/C19H27N5O2/c1-26-11-3-10-23-12-19(7-4-16(23)25)6-2-9-24(13-19)18-15-5-8-20-17(15)21-14-22-18/h5,8,14H,2-4,6-7,9-13H2,1H3,(H,20,21,22)
• InChIKey: CUXYFCZVXVILEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22703342
• LogD (pH = 7.4): 1.0778979
• Log P: 1.2718959
• Molar Refractivity: 101.4205 cm^3
• Polarizability: 38.609844 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.81
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5