2-(2-methoxyethyl)-9-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 559257
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCOC)CC2)(CC1)Cn1nccc1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)C2(CC2)Cn2cccn2)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-27-14-13-23-15-19(4-3-17(23)25)7-11-22(12-8-19)18(26)20(5-6-20)16-24-10-2-9-21-24/h2,9-10H,3-8,11-16H2,1H3
• InChIKey: FQAIWTYZFHJZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22922026
• LogD (pH = 7.4): 0.22935227
• Log P: 0.22935395
• Molar Refractivity: 112.8399 cm^3
• Polarizability: 39.398933 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.41
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6