5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 484707
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C21H28N2O4/c1-14-16-13-15(25-2)6-7-17(16)22-19(14)20(24)23-10-8-21(9-11-23)18(26-3)5-4-12-27-21/h6-7,13,18,22H,4-5,8-12H2,1-3H3
• InChIKey: QHJCMCFPGPVMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.98
• Polar Surface Area: 63.79 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.793357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9492952
• LogD (pH = 7.4): 1.9492952
• Log P: 1.9492953
• Molar Refractivity: 104.018 cm^3
• Polarizability: 40.99209 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3