9-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 686266
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c(nn(c1)CC)C)CN1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C23H33N5O/c1-3-28-17-21(19(2)25-28)16-26-13-9-23(10-14-26)8-6-22(29)27(18-23)12-7-20-5-4-11-24-15-20/h4-5,11,15,17H,3,6-10,12-14,16,18H2,1-2H3
• InChIKey: GDGGZXIQJFIOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -1.4673535
• LogD (pH = 7.4): 0.3710813
• Log P: 1.510686
• Molar Refractivity: 127.217 cm^3
• Polarizability: 44.567047 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.14
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6