[9-(2-methoxyethyl)-3-(1H-pyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 733022
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C2(CC1)CCN(CC2)CCOC)CO
• Canonical SMILES: COCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H28N4O3/c1-24-9-8-20-5-2-17(3-6-20)4-7-21(12-15(17)13-22)16(23)14-10-18-19-11-14/h10-11,15,22H,2-9,12-13H2,1H3,(H,18,19)
• InChIKey: KNEFPONMXQCJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(2-methoxyethyl)-3-(1H-pyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(2-methoxyethyl)-3-(1H-pyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(2-methoxyethyl)-3-(1H-pyrazol-4-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.035586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0960364
• LogD (pH = 7.4): -2.5873742
• Log P: -1.191828
• Molar Refractivity: 93.6528 cm^3
• Polarizability: 35.33092 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.68
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5