8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 693498
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc3c(c1)cc[nH]3)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14(24)22-8-5-20(6-9-22)11-18(19(25)26)23(13-20)12-15-2-3-17-16(10-15)4-7-21-17/h2-4,7,10,18,21H,5-6,8-9,11-13H2,1H3,(H,25,26)
• InChIKey: LYFRCOSGRSYYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7827865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.408346
• LogD (pH = 7.4): -1.4090308
• Log P: -1.4083195
• Molar Refractivity: 98.7239 cm^3
• Polarizability: 39.410004 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: 1.04
• LOG S: -4.75
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3