2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 645213
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-14(25)22-13-17-4-6-20(27-17)7-10-24(11-8-20)19(26)23-16-2-3-18-15(12-16)5-9-21-18/h2-3,5,9,12,17,21H,4,6-8,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: HKOGKMKANFUQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(1H-indol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-1H-indol-5-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194944
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.79590684
• LogD (pH = 7.4): 0.79590625
• Log P: 0.7959069
• Molar Refractivity: 103.4475 cm^3
• Polarizability: 40.402298 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.08
• LOG S: -3.28
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3