N-[(2R)-1-oxo-1-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl]acetamide

• ChemBase ID: 672308
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](NC(=O)C)CC)CC2)Cc1cnccc1
• Canonical SMILES: CC[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)NC(=O)C
• InChI: InChI=1S/C21H30N4O3/c1-3-18(23-16(2)26)20(28)24-11-8-21(9-12-24)7-6-19(27)25(15-21)14-17-5-4-10-22-13-17/h4-5,10,13,18H,3,6-9,11-12,14-15H2,1-2H3,(H,23,26)/t18-/m1/s1
• InChIKey: DTGABGACROXUMK-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-oxo-1-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-1-oxo-1-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl]acetamide
• Synonyms: N-((1R)-1-{[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}propyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8619795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27786323
• LogD (pH = 7.4): -0.20659974
• Log P: -0.20558877
• Molar Refractivity: 105.6985 cm^3
• Polarizability: 41.07999 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -2.22
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5