7-methyl-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 826688
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc3[nH]ccc3cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N4O/c1-19-9-2-6-16(15(19)21)7-10-20(11-16)13-4-3-12-5-8-17-14(12)18-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,17,18)
• InChIKey: WIGQNNFYILKPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3346878
• LogD (pH = 7.4): 1.8619269
• Log P: 1.8762078
• Molar Refractivity: 82.2952 cm^3
• Polarizability: 31.432747 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.79
• LOG S: -1.95
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1