8-[2-(methylamino)pyridine-4-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 791556
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)CC=C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)5-9-24-14-20(13-18(24)25)6-10-23(11-7-20)19(26)16-4-8-22-17(12-16)21-3/h4-5,8,12H,6-7,9-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: NDHRTHPTMKLQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylamino)pyridine-4-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(methylamino)pyridine-4-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-(methylamino)isonicotinoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8327693
• LogD (pH = 7.4): 0.9207672
• Log P: 0.9220222
• Molar Refractivity: 104.9595 cm^3
• Polarizability: 38.69928 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.29
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4