2-(3-hydroxypropyl)-9-(1H-indole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 594367
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-13-1-10-24-15-21(6-4-19(24)26)7-11-23(12-8-21)20(27)17-2-3-18-16(14-17)5-9-22-18/h2-3,5,9,14,22,25H,1,4,6-8,10-13,15H2
• InChIKey: KGJDGFKGSAFLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-(1H-indole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-(1H-indole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-(1H-indol-5-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6244009
• LogD (pH = 7.4): 0.6244013
• Log P: 0.62440133
• Molar Refractivity: 104.3361 cm^3
• Polarizability: 40.829983 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: 0.15
• LOG S: -3.33
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4