2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 531600
• Molecular Formular: C14H20ClN5O3
• Molecular Mass: 341.7933
• Monoisotopic Mass: 341.12546721
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C14H20ClN5O3/c15-9-10(17-18-11(9)16)12(22)20-5-3-14(8-20)2-1-4-19(6-7-21)13(14)23/h21H,1-8H2,(H3,16,17,18)
• InChIKey: HEZWWYTZLJZBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: -0.69
• LOG S: -2.41

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.296237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9125272
• LogD (pH = 7.4): -0.91304845
• Log P: -0.9125107
• Molar Refractivity: 85.9089 cm^3
• Polarizability: 32.004448 Å^3
• Polar Surface Area: 115.55 Å^2