2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 412537
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)Cc1ncccc1C)CCNCC2
• InChI: InChI=1S/C21H33N5O/c1-17-4-3-7-23-18(17)15-25-10-12-26(13-11-25)20(27)19-14-21(16-24(19)2)5-8-22-9-6-21/h3-4,7,19,22H,5-6,8-16H2,1-2H3
• InChIKey: GNHBDLAKCQADRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-methyl-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.9866915
• LogD (pH = 7.4): -3.418906
• Log P: 0.47815904
• Molar Refractivity: 108.0993 cm^3
• Polarizability: 42.419975 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.09
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3