9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862989
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-18-20(16-25(2)24-18)22(29)26-14-11-23(12-15-26)10-8-21(28)27(17-23)13-9-19-6-4-3-5-7-19/h3-7,16H,8-15,17H2,1-2H3
• InChIKey: NNVHJFAVIOLORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,3-dimethylpyrazole-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7280015
• LogD (pH = 7.4): 1.7281443
• Log P: 1.7281461
• Molar Refractivity: 124.9544 cm^3
• Polarizability: 43.10151 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -3.49
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4