8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 700398
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c(nn(c1)C)C)CN1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-17-19(13-24(2)23-17)14-25-10-4-7-21(15-25)8-6-20(27)26(16-21)12-18-5-3-9-22-11-18/h3,5,9,11,13H,4,6-8,10,12,14-16H2,1-2H3
• InChIKey: CKQYUJSNXIMMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8714262
• LogD (pH = 7.4): -0.047408428
• Log P: 1.0211242
• Molar Refractivity: 117.5594 cm^3
• Polarizability: 40.881275 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -1.13
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4