2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 657617
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-3-16-17-7-4-5-8-18(17)23-19(16)20(26)25-12-10-22(15-25)9-6-11-24(21(22)27)13-14-28-2/h4-5,7-8,23H,3,6,9-15H2,1-2H3
• InChIKey: KLCMTSGDFQBONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(3-ethyl-1H-indole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(3-ethyl-1H-indol-2-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1529245
• LogD (pH = 7.4): 2.1529245
• Log P: 2.152925
• Molar Refractivity: 109.1924 cm^3
• Polarizability: 42.67397 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.9
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5