2-(propan-2-yl)-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 645222
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2n[nH]cc2)CCC1=O)C
• InChI: InChI=1S/C16H24N4O2/c1-12(2)20-11-16(5-3-14(20)21)6-9-19(10-7-16)15(22)13-4-8-17-18-13/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,17,18)
• InChIKey: VFQBJJLHDMRUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-(1H-pyrazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6191903
• LogD (pH = 7.4): 0.6186839
• Log P: 0.61919886
• Molar Refractivity: 84.5747 cm^3
• Polarizability: 31.858927 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.59
• LOG S: -2.23
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2