3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 762243
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-19(24-18(22)23)8-10-21(11-9-19)12-17-14(2)15-6-4-5-7-16(15)20-17/h4-7,20H,3,8-13H2,1-2H3
• InChIKey: BBCCNSIKSAWZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41919348
• LogD (pH = 7.4): 1.3373239
• Log P: 2.4288704
• Molar Refractivity: 94.621 cm^3
• Polarizability: 37.68527 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.06
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3