8-(1H-indol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 439684
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c([nH]cc3)cc1)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-27-13-3-12-25-17-22(9-6-21(25)26)8-2-11-24(16-22)15-18-4-5-20-19(14-18)7-10-23-20/h4-5,7,10,14,23H,2-3,6,8-9,11-13,15-17H2,1H3
• InChIKey: RHSRMGZGMVEHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-indol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1H-indol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1658157
• LogD (pH = 7.4): 0.39563134
• Log P: 2.0668397
• Molar Refractivity: 108.6042 cm^3
• Polarizability: 43.29771 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.8
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 6