7-(1H-indole-7-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 727372
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C(=O)(c1c2[nH]ccc2ccc1)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C16H17N3O3/c20-14(12-4-1-3-11-5-7-17-13(11)12)19-8-2-6-16(10-19)9-18-15(21)22-16/h1,3-5,7,17H,2,6,8-10H2,(H,18,21)
• InChIKey: DCMNCQCCGAXYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-indole-7-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(1H-indole-7-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(1H-indol-7-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2289624
• LogD (pH = 7.4): 1.2289616
• Log P: 1.2289624
• Molar Refractivity: 80.1653 cm^3
• Polarizability: 31.705395 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.81
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 1