N-[(2R)-1-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl]acetamide

• ChemBase ID: 728737
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](NC(=O)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C19H29N5O3/c1-14(22-15(2)25)18(27)23-9-6-19(7-10-23)5-3-17(26)24(12-19)8-4-16-11-20-13-21-16/h11,13-14H,3-10,12H2,1-2H3,(H,20,21)(H,22,25)/t14-/m1/s1
• InChIKey: IKNKDYTWQVCDAN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0994449
• LogD (pH = 7.4): -1.3624313
• Log P: -1.3104241
• Molar Refractivity: 100.4634 cm^3
• Polarizability: 38.82679 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: -0.65
• LOG S: -2.69
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5