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

• ChemBase ID: 605439
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](O)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)[C@@H](O)C
• InChI: InChI=1S/C17H26N4O3/c1-13(22)16(24)20-8-5-17(6-9-20)4-2-15(23)21(11-17)7-3-14-10-18-12-19-14/h10,12-13,22H,2-9,11H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: HDRYTVVEDZALRC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8114096
• LogD (pH = 7.4): -1.0743952
• Log P: -1.0223889
• Molar Refractivity: 89.3621 cm^3
• Polarizability: 34.550125 Å^3
• Polar Surface Area: 89.53 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: -0.71
• LOG S: -2.34
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4