8-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 431705
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(OCO3)cc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3/c27-21-4-7-22(14-26(21)9-5-18-11-23-15-24-18)6-1-8-25(13-22)12-17-2-3-19-20(10-17)29-16-28-19/h2-3,10-11,15H,1,4-9,12-14,16H2,(H,23,24)
• InChIKey: FQFPKBKIJNEJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9865448
• LogD (pH = 7.4): 0.52316076
• Log P: 1.5028145
• Molar Refractivity: 109.1203 cm^3
• Polarizability: 42.580208 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.59
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5