8-(5-amino-1H-pyrazole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 579471
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H25N5O2/c18-14-8-13(19-20-14)16(24)21-7-1-5-17(10-21)6-4-15(23)22(11-17)9-12-2-3-12/h8,12H,1-7,9-11H2,(H3,18,19,20)
• InChIKey: ATJLVXTZOGDLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-amino-1H-pyrazole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-amino-1H-pyrazole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-amino-1H-pyrazol-3-yl)carbonyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Log P: 0.04266569
• Molar Refractivity: 91.149 cm^3
• Polarizability: 34.125443 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.665178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04259718
• LogD (pH = 7.4): 0.04243486

供应商提供(Chembridge)

• Log P: -0.74
• LOG S: -2.29
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2