N-methyl-3-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyridin-2-amine

• ChemBase ID: 526590
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c(nccc1)NC)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CNc1ncccc1CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H25N3O/c1-22-20-18(7-4-13-23-20)16-24-14-5-10-21(12-15-24)11-9-17-6-2-3-8-19(17)25-21/h2-4,6-9,11,13H,5,10,12,14-16H2,1H3,(H,22,23)
• InChIKey: CELSCUMKOBKURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{spiro[azepane-4,2'-chromene]-1-ylmethyl}pyridin-2-amine
• Synonyms: N-methyl-3-(1H-spiro[azepane-4,2'-chromen]-1-ylmethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1730607
• LogD (pH = 7.4): 1.9170799
• Log P: 3.2186913
• Molar Refractivity: 104.3427 cm^3
• Polarizability: 39.177765 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -3.92
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3