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

• ChemBase ID: 567236
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C22H29N5O2/c1-2-27-13-7-19(24-27)21(29)25-14-9-22(10-15-25)8-5-20(28)26(17-22)12-6-18-4-3-11-23-16-18/h3-4,7,11,13,16H,2,5-6,8-10,12,14-15,17H2,1H3
• InChIKey: CDASLNAMWNEHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-ethylpyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0308799
• LogD (pH = 7.4): 1.1204565
• Log P: 1.1217618
• Molar Refractivity: 122.5826 cm^3
• Polarizability: 42.296455 Å^3
• Polar Surface Area: 71.33 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: -0.38
• LOG S: -1.77
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5