2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 519342
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)NC)CCC2)CC1CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N4O2/c1-21-17-11-16(6-9-22-17)19(26)23-10-2-7-20(13-23)8-5-18(25)24(14-20)12-15-3-4-15/h6,9,11,15H,2-5,7-8,10,12-14H2,1H3,(H,21,22)
• InChIKey: PAQLKOIAYLEFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8527635
• LogD (pH = 7.4): 0.9405774
• Log P: 0.94182956
• Molar Refractivity: 102.2303 cm^3
• Polarizability: 38.219498 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: 1.09
• LOG S: -2.73
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4