7-[3-(1H-indazol-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 699624
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1n(c2c(c1)cccc2)CCCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCCn1ncc3c1cccc3)COCC2
• InChI: InChI=1S/C18H23N3O2/c22-17-6-7-18(8-11-23-14-18)13-20(17)9-3-10-21-16-5-2-1-4-15(16)12-19-21/h1-2,4-5,12H,3,6-11,13-14H2
• InChIKey: ZXRTVKXHZUPMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1H-indazol-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[3-(indazol-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[3-(1H-indazol-1-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0288363
• LogD (pH = 7.4): 1.02885
• Log P: 1.0288501
• Molar Refractivity: 99.6051 cm^3
• Polarizability: 35.33872 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.46
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4