7-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 695728
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-12-14(13-5-2-3-6-15(13)20-12)9-16(22)21-8-4-7-18(11-21)10-19-17(23)24-18/h2-3,5-6,20H,4,7-11H2,1H3,(H,19,23)
• InChIKey: VGWUPDAAPMMNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-methyl-1H-indol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.96
• LOG S: -3.26
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 89.3664 cm^3
• Polarizability: 35.5139 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.155078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.408689
• LogD (pH = 7.4): 1.4086885
• Log P: 1.4086891