9-[(2S,3S)-2-amino-3-methylpentanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 644814
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)[C@@H](N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)N)C
• InChI: InChI=1S/C20H33N5O2/c1-3-15(2)18(21)19(27)24-10-7-20(8-11-24)6-4-17(26)25(13-20)9-5-16-12-22-14-23-16/h12,14-15,18H,3-11,13,21H2,1-2H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: BQSDQSHTPQXKHW-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3S)-2-amino-3-methylpentanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,3S)-2-amino-3-methylpentanoyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-L-isoleucyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.301503
• LogD (pH = 7.4): -0.97671556
• Log P: 0.20279315
• Molar Refractivity: 104.6162 cm^3
• Polarizability: 40.942524 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.59
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 6