8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 725539
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c22-16-10-14(17(23)24)18(20-16)4-7-21(8-5-18)11-12-1-2-15-13(9-12)3-6-19-15/h1-3,6,9,14,19H,4-5,7-8,10-11H2,(H,20,22)(H,23,24)
• InChIKey: VRUPFKLMJDRACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9301708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1633866
• LogD (pH = 7.4): -2.1693373
• Log P: -2.157303
• Molar Refractivity: 89.3836 cm^3
• Polarizability: 35.7269 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -3.06
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 3