2-(1H-pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]butan-1-one

• ChemBase ID: 399287
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: [C@]123[C@@](CN(C(=O)C(n4nccc4)CC)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CCC(C(=O)N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C)n1cccn1
• InChI: InChI=1S/C17H27N5O/c1-4-14(22-7-5-6-18-22)15(23)21-12-16-8-19(2)9-17(16,13-21)11-20(3)10-16/h5-7,14H,4,8-13H2,1-3H3/t14?,16-,17+
• InChIKey: NUKKVPGFPHLYIJ-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]butan-1-one
• Synonyms: (1s,5s)-3,7-dimethyl-10-[2-(1H-pyrazol-1-yl)butanoyl]-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5222015
• LogD (pH = 7.4): -1.9161446
• Log P: -0.16590726
• Molar Refractivity: 100.9897 cm^3
• Polarizability: 34.99424 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.11
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3