7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 738440
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC2(OCC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C17H19ClN2O2/c1-11-13-10-12(18)2-3-14(13)19-15(11)16(21)20-7-4-17(5-8-20)6-9-22-17/h2-3,10,19H,4-9H2,1H3
• InChIKey: TZEZCDVARJIDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 5-chloro-3-methyl-2-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.40387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.180857
• LogD (pH = 7.4): 2.1808567
• Log P: 2.180857
• Molar Refractivity: 87.0013 cm^3
• Polarizability: 34.1236 Å^3
• Polar Surface Area: 45.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1
• Log P: 1.29
• LOG S: -2.63
• Polar Surface Area: 45.33 Å^2