N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 481510
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c12n(ncc1CNC(=O)C1NCC3(C1)CCNCC3)cccn2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H22N6O/c23-15(13-8-16(11-20-13)2-5-17-6-3-16)19-9-12-10-21-22-7-1-4-18-14(12)22/h1,4,7,10,13,17,20H,2-3,5-6,8-9,11H2,(H,19,23)
• InChIKey: RLKUKHSFGIWDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9368515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.113938
• LogD (pH = 7.4): -5.8239865
• Log P: -0.6731786
• Molar Refractivity: 97.2113 cm^3
• Polarizability: 33.611023 Å^3
• Polar Surface Area: 83.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.43
• LOG S: -1.58
• Polar Surface Area: 83.35 Å^2
• Rotatable Bonds: 3