2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 635412
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C20H26N4O2/c21-18(25)13-24-14-20(5-3-19(24)26)6-9-23(10-7-20)12-15-1-2-17-16(11-15)4-8-22-17/h1-2,4,8,11,22H,3,5-7,9-10,12-14H2,(H2,21,25)
• InChIKey: VXDIVPGGRJAPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.93621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7155592
• LogD (pH = 7.4): -1.2195191
• Log P: 0.5689886
• Molar Refractivity: 100.7561 cm^3
• Polarizability: 40.11266 Å^3
• Polar Surface Area: 82.43 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: 0.72
• LOG S: -2.4
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4