2-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 559636
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: N1(C(C(=O)NC2CCN(Cc3ncccc3)CC2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1CCN(CC1)Cc1ccccn1)CCNCC2
• InChI: InChI=1S/C21H33N5O/c1-25-16-21(7-10-22-11-8-21)14-19(25)20(27)24-17-5-12-26(13-6-17)15-18-4-2-3-9-23-18/h2-4,9,17,19,22H,5-8,10-16H2,1H3,(H,24,27)
• InChIKey: DYACWGGERLEBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.7033467
• LogD (pH = 7.4): -3.9705997
• Log P: -0.07925187
• Molar Refractivity: 107.5624 cm^3
• Polarizability: 42.497185 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -1.54
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4