8-(4-aminopyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 437475
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)c2cc(N)ccn2)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2nccc(c2)N)CCC1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)6-11-23-13-20(8-4-18(23)25)7-3-10-24(14-20)19(26)17-12-16(21)5-9-22-17/h5,9,12,15H,3-4,6-8,10-11,13-14H2,1-2H3,(H2,21,22)
• InChIKey: QGXNCMPJWIBEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(4-amino-2-pyridinyl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1683561
• LogD (pH = 7.4): 1.2605361
• Log P: 1.261859
• Molar Refractivity: 102.5316 cm^3
• Polarizability: 38.944633 Å^3
• Polar Surface Area: 79.53 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: 1.66
• LOG S: -3.23
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4