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

• ChemBase ID: 636189
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](NC(=O)C)C)CC2)Cc1ccncc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H28N4O3/c1-15(22-16(2)25)19(27)23-11-7-20(8-12-23)6-3-18(26)24(14-20)13-17-4-9-21-10-5-17/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H,22,25)/t15-/m0/s1
• InChIKey: WHFAJCHYDKCUQR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8377151
• LogD (pH = 7.4): -0.72973204
• Log P: -0.72811115
• Molar Refractivity: 101.1745 cm^3
• Polarizability: 39.243534 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -1.66
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4