3-[(1-ethyl-1H-indol-5-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 554983
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: n1(c2c(cc1)cc(CN1CCC3(CC1)CCC(=O)NCC3)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C21H29N3O/c1-2-24-12-6-18-15-17(3-4-19(18)24)16-23-13-9-21(10-14-23)7-5-20(25)22-11-8-21/h3-4,6,12,15H,2,5,7-11,13-14,16H2,1H3,(H,22,25)
• InChIKey: WKQHDIHBBUXVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-indol-5-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(1-ethylindol-5-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(1-ethyl-1H-indol-5-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40506148
• LogD (pH = 7.4): 1.3277726
• Log P: 2.543417
• Molar Refractivity: 102.3529 cm^3
• Polarizability: 40.705376 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.98
• LOG S: -3.37
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3