2-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}propanamide

• ChemBase ID: 495815
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O3/c1-16(2)20(28)23-13-19(27)24-11-7-21(8-12-24)6-3-18(26)25(15-21)14-17-4-9-22-10-5-17/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,23,28)
• InChIKey: KNVIKOAQZYKSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16295719
• LogD (pH = 7.4): -0.054973688
• Log P: -0.05335328
• Molar Refractivity: 105.882 cm^3
• Polarizability: 41.07974 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