9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 436877
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)C1CN(CC1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C21H31N5O2/c1-22-18-13-16(4-9-23-18)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)17-5-10-24(2)14-17/h4,9,13,17H,3,5-8,10-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: YXGIMXUSTYODKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(methylamino)pyridine-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(methylamino)isonicotinoyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.752995
• LogD (pH = 7.4): -0.89086354
• Log P: -0.027808797
• Molar Refractivity: 111.028 cm^3
• Polarizability: 41.586174 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.55
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3