2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide

• ChemBase ID: 649953
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)C(C)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H30N4O3/c1-16(2)20(28)23-12-19(27)24-11-5-8-21(14-24)9-7-18(26)25(15-21)13-17-6-3-4-10-22-17/h3-4,6,10,16H,5,7-9,11-15H2,1-2H3,(H,23,28)
• InChIKey: VFGUTPATCPEKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide
• IUPAC Traditional name: 2-methyl-N-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}propanamide
• Synonyms: 2-methyl-N-{2-oxo-2-[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16633965
• LogD (pH = 7.4): 0.18379731
• Log P: 0.18402608
• Molar Refractivity: 105.2058 cm^3
• Polarizability: 41.080826 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: 0.35
• LOG S: -2.33
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5