7-(4-chloro-1-methyl-1H-indole-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 644494
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-20-13-5-2-4-12(18)11(13)8-14(20)15(22)21-7-3-6-17(10-21)9-19-16(23)24-17/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,19,23)
• InChIKey: GDSZYGNOEUZCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chloro-1-methyl-1H-indole-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(4-chloro-1-methylindole-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.293108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9766842
• LogD (pH = 7.4): 1.9766794
• Log P: 1.9766843
• Molar Refractivity: 89.7443 cm^3
• Polarizability: 35.371876 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.69
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1