2-ethyl-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 772188
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(C(Cc2c(C1)cccc2)CN1CC(CC1)COC)CC
• Canonical SMILES: COCC1CCN(C1)CC1Cc2ccccc2CN1CC
• InChI: InChI=1S/C18H28N2O/c1-3-20-12-17-7-5-4-6-16(17)10-18(20)13-19-9-8-15(11-19)14-21-2/h4-7,15,18H,3,8-14H2,1-2H3
• InChIKey: DQHGZCVJAXQIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-ethyl-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-ethyl-3-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1381358
• LogD (pH = 7.4): -0.19390008
• Log P: 2.4085255
• Molar Refractivity: 88.9419 cm^3
• Polarizability: 34.661385 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -1.18
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3