3-(1H-indol-3-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase ID: 492840
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c22-18(21-10-3-8-19(13-21)9-11-23-14-19)7-6-15-12-20-17-5-2-1-4-16(15)17/h1-2,4-5,12,20H,3,6-11,13-14H2
• InChIKey: BIAULXROJOULPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• Synonyms: 7-[3-(1H-indol-3-yl)propanoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2768962
• LogD (pH = 7.4): 2.2768965
• Log P: 2.2768965
• Molar Refractivity: 90.4747 cm^3
• Polarizability: 36.24168 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -4.15
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3