9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 328391
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)[C@@H](C(C)C)O
• Canonical SMILES: O[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)17(25)18(26)22-9-6-19(7-10-22)5-3-16(24)23(12-19)8-4-15-11-20-13-21-15/h11,13-14,17,25H,3-10,12H2,1-2H3,(H,20,21)/t17-/m1/s1
• InChIKey: QJSCVEFSVZOQPS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92391443
• LogD (pH = 7.4): -0.18690078
• Log P: -0.13489372
• Molar Refractivity: 98.3577 cm^3
• Polarizability: 38.21781 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5