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

• ChemBase ID: 519220
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H17N5O/c20-11-7-14(8-16-11)2-5-19(6-3-14)13-10-1-4-15-12(10)17-9-18-13/h1,4,9H,2-3,5-8H2,(H,16,20)(H,15,17,18)
• InChIKey: UDKUANDVGNXGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0665216
• LogD (pH = 7.4): 0.23947531
• Log P: 0.4347595
• Molar Refractivity: 76.1679 cm^3
• Polarizability: 28.711119 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.17
• LOG S: -2.63
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1