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

• ChemBase ID: 630024
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)(CC1)N
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H27N5O2/c19-18(6-7-18)16(25)23-8-1-4-17(12-23)5-2-15(24)22(11-17)9-3-14-10-20-13-21-14/h10,13H,1-9,11-12,19H2,(H,20,21)
• InChIKey: ZBZVYHONHQXBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2178993
• LogD (pH = 7.4): -1.8208157
• Log P: -0.84841585
• Molar Refractivity: 93.6227 cm^3
• Polarizability: 36.545547 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.03
• LOG S: -2.15
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4