2-(3-hydroxypropyl)-8-(1H-indole-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 476135
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)[nH]cc3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-12-2-11-23-14-21(8-5-19(23)26)7-1-10-24(15-21)20(27)17-4-3-16-6-9-22-18(16)13-17/h3-4,6,9,13,22,25H,1-2,5,7-8,10-12,14-15H2
• InChIKey: XDXACYGQUXHGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-(1H-indole-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-(1H-indole-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-(1H-indol-6-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7803083
• LogD (pH = 7.4): 0.7803087
• Log P: 0.7803088
• Molar Refractivity: 104.1821 cm^3
• Polarizability: 40.83252 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -3.44
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4