9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 478232
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)c2n[nH]cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H27N5O3/c1-20-9-10-22(16(24)14-4-7-18-19-14)13-17(20)5-3-15(23)21(8-6-17)11-12-25-2/h4,7H,3,5-6,8-13H2,1-2H3,(H,18,19)
• InChIKey: PYKGTLBCVOKLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazol-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.662777
• LogD (pH = 7.4): -1.0482516
• Log P: -0.72254604
• Molar Refractivity: 94.9496 cm^3
• Polarizability: 35.9452 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.38
• LOG S: -1.88
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4