9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 492839
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H30N6O2/c1-17-14-18(24(2)23-17)20(29)26-11-6-21(7-12-26)5-4-19(28)27(15-21)10-3-9-25-13-8-22-16-25/h8,13-14,16H,3-7,9-12,15H2,1-2H3
• InChIKey: AEPDDVRTFUWDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,5-dimethylpyrazole-3-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9310572
• LogD (pH = 7.4): -0.46676713
• Log P: -0.3981004
• Molar Refractivity: 122.2702 cm^3
• Polarizability: 41.7908 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.06
• LOG S: -2.51
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 5