4-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-amine

• ChemBase ID: 551835
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C22H28N4O2/c1-28-19-5-2-4-17(12-19)14-25-10-3-7-22(15-25)8-11-26(16-22)21(27)18-6-9-24-20(23)13-18/h2,4-6,9,12-13H,3,7-8,10-11,14-16H2,1H3,(H2,23,24)
• InChIKey: DWKKADNBKUCZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-amine
• Synonyms: 4-{[7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0752251
• LogD (pH = 7.4): 0.784875
• Log P: 1.9336815
• Molar Refractivity: 111.6442 cm^3
• Polarizability: 42.154373 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.5
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3