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

• ChemBase ID: 695373
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c20-16-10-15(22-23-16)18(27)24-9-3-6-19(12-24)7-5-17(26)25(13-19)11-14-4-1-2-8-21-14/h1-2,4,8,10H,3,5-7,9,11-13H2,(H3,20,22,23)
• InChIKey: HDTRIQFPYRWNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.665178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16739343
• LogD (pH = 7.4): -0.15009737
• Log P: -0.149639
• Molar Refractivity: 101.1405 cm^3
• Polarizability: 38.012627 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.49
• LOG S: -0.62
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3