9-[2-(azepan-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 789353
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CCCCCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CN1CCCCCC1
• InChI: InChI=1S/C22H35N5O2/c28-20-5-7-22(17-27(20)12-6-19-15-23-18-24-19)8-13-26(14-9-22)21(29)16-25-10-3-1-2-4-11-25/h15,18H,1-14,16-17H2,(H,23,24)
• InChIKey: VZXPLWZRKZESAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(azepan-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(azepan-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(azepan-1-ylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.190136
• LogD (pH = 7.4): -0.6910571
• Log P: 0.41252816
• Molar Refractivity: 113.338 cm^3
• Polarizability: 43.895855 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.45
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5