8-(3-ethyl-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 476162
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-14-15-6-4-5-7-16(15)22-18(14)19(25)24-10-8-21(9-11-24)12-17(20(26)27)23(2)13-21/h4-7,17,22H,3,8-13H2,1-2H3,(H,26,27)
• InChIKey: AAFQOAOQPSDQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-ethyl-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3-ethyl-1H-indole-2-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(3-ethyl-1H-indol-2-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3278612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40088683
• LogD (pH = 7.4): -0.40171292
• Log P: -0.4008937
• Molar Refractivity: 104.3015 cm^3
• Polarizability: 40.96863 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -4.68
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3