8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 695609
• Molecular Formular: C17H25ClN4O3
• Molecular Mass: 368.8584
• Monoisotopic Mass: 368.16151836
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncc(c1)Cl)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCn2ncc(c2)Cl)CCC1=O
• InChI: InChI=1S/C17H25ClN4O3/c18-14-10-19-22(11-14)7-3-16(25)20-6-1-4-17(12-20)5-2-15(24)21(13-17)8-9-23/h10-11,23H,1-9,12-13H2
• InChIKey: CGOWFWMONVFUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28911018
• LogD (pH = 7.4): -0.28909528
• Log P: -0.2890951
• Molar Refractivity: 105.4662 cm^3
• Polarizability: 36.49517 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.43
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5