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

• ChemBase ID: 475196
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-26-11-6-18(23-26)20(28)24-12-8-21(9-13-24)7-5-19(27)25(16-21)15-17-4-3-10-22-14-17/h3-4,6,10-11,14H,2,5,7-9,12-13,15-16H2,1H3
• InChIKey: PKDKARZBQDJSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: -0.93
• LOG S: -1.2

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7608249
• LogD (pH = 7.4): 0.832091
• Log P: 0.8331006
• Molar Refractivity: 117.8276 cm^3
• Polarizability: 40.45704 Å^3
• Polar Surface Area: 71.33 Å^2