4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(pyridin-4-ylmethyl)aniline

• ChemBase ID: 448212
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)c2ccc(NCc3ccncc3)cc2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCNC2)c1ccc(cc1)NCc1ccncc1
• InChI: InChI=1S/C21H26N4O/c26-20(25-13-1-8-21(16-25)9-12-23-15-21)18-2-4-19(5-3-18)24-14-17-6-10-22-11-7-17/h2-7,10-11,23-24H,1,8-9,12-16H2
• InChIKey: QXIBDPBWXQTDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• IUPAC Traditional name: 4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(pyridin-4-ylmethyl)aniline
• Synonyms: 4-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-N-(pyridin-4-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.642801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9348413
• LogD (pH = 7.4): -1.6791643
• Log P: 1.4155514
• Molar Refractivity: 105.0662 cm^3
• Polarizability: 39.636654 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -1.01
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4