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

• ChemBase ID: 736067
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCNCC3)n(c2c(c1)cccc2)C
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cc3c(n1C)cccc3)CCNCC2
• InChI: InChI=1S/C19H23N3O3/c1-21-14-5-3-2-4-13(14)10-15(21)17(23)22-12-19(6-8-20-9-7-19)11-16(22)18(24)25/h2-5,10,16,20H,6-9,11-12H2,1H3,(H,24,25)
• InChIKey: LGBUVTINDOJKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7759376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2657183
• LogD (pH = 7.4): -1.2599957
• Log P: -1.2595614
• Molar Refractivity: 94.2613 cm^3
• Polarizability: 37.282825 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -2.88
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2