1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 321604
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C12(N(CCN(C1)CC1Cc3c(OCC1)cccc3)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H31N3O/c1-22-11-12-23(16-20(22)7-9-21-10-8-20)15-17-6-13-24-19-5-3-2-4-18(19)14-17/h2-5,17,21H,6-16H2,1H3
• InChIKey: QJJRBRHXMWAYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.874732
• LogD (pH = 7.4): -3.2778025
• Log P: 1.7962877
• Molar Refractivity: 99.256 cm^3
• Polarizability: 39.126972 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -2.92
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 2