8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 846998
• Molecular Formular: C18H27ClN4O3
• Molecular Mass: 382.88498
• Monoisotopic Mass: 382.17716842
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1ncc(c1)Cl)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C18H27ClN4O3/c1-26-10-2-6-22-14-18(11-17(22)25)4-8-21(9-5-18)16(24)3-7-23-13-15(19)12-20-23/h12-13H,2-11,14H2,1H3
• InChIKey: LAMBNXZMQJIHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18650018
• LogD (pH = 7.4): -0.18648517
• Log P: -0.18648498
• Molar Refractivity: 110.6358 cm^3
• Polarizability: 38.393147 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -2.96
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7