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

• ChemBase ID: 542005
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2ccnc(c2)N)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-26-11-3-10-22-13-19(7-4-17(22)24)6-2-9-23(14-19)18(25)15-5-8-21-16(20)12-15/h5,8,12H,2-4,6-7,9-11,13-14H2,1H3,(H2,20,21)
• InChIKey: KPGAOKNCFVIMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24886356
• LogD (pH = 7.4): -0.12924615
• Log P: -0.12746757
• Molar Refractivity: 100.7038 cm^3
• Polarizability: 37.818954 Å^3
• Polar Surface Area: 88.76 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: -0.07
• LOG S: -3.08
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5