N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl]acetamide

• ChemBase ID: 493072
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)CC2)C(C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C20H31N5O3/c1-14(2)25-12-20(5-4-18(25)27)6-8-24(9-7-20)19(28)17(23-15(3)26)10-16-11-21-13-22-16/h11,13-14,17H,4-10,12H2,1-3H3,(H,21,22)(H,23,26)/t17-/m0/s1
• InChIKey: VMVJQSYPVPQOHR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-3-(1H-imidazol-4-yl)-1-{2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl]acetamide
• Synonyms: N-[(1S)-1-(1H-imidazol-4-ylmethyl)-2-(2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3562565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6761541
• LogD (pH = 7.4): -0.94412464
• Log P: -0.89384913
• Molar Refractivity: 104.8822 cm^3
• Polarizability: 40.660133 Å^3
• Polar Surface Area: 98.4 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: -0.02
• LOG S: -3.33
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5