4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-amine

• ChemBase ID: 463390
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N4O/c1-18(2)20-6-4-19(5-7-20)15-27-12-3-9-24(16-27)10-13-28(17-24)23(29)21-8-11-26-22(25)14-21/h4-8,11,14,18H,3,9-10,12-13,15-17H2,1-2H3,(H2,25,26)
• InChIKey: QGCHWHJBNGXDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-amine
• IUPAC Traditional name: 4-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-amine
• Synonyms: 4-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08628725
• LogD (pH = 7.4): 1.8445469
• Log P: 3.336362
• Molar Refractivity: 119.3718 cm^3
• Polarizability: 45.092396 Å^3
• Polar Surface Area: 62.46 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: 3.6
• LOG S: -4.85
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3