2-(3-methoxypropyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 387268
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)c1cc(ncc1)NC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2ccnc(c2)NC)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-21-17-14-16(5-9-22-17)19(26)23-11-7-20(8-12-23)6-4-18(25)24(15-20)10-3-13-27-2/h5,9,14H,3-4,6-8,10-13,15H2,1-2H3,(H,21,22)
• InChIKey: RUGHKCQMSJQKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-[2-(methylamino)pyridine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[2-(methylamino)isonicotinoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.29
• LOG S: -3.49
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 106.3512 cm^3
• Polarizability: 39.65379 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07092398
• LogD (pH = 7.4): 0.017073981
• Log P: 0.018329045