2-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 780138
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1(COC)CCC1)C2C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H28N2O2/c1-14(2)19-18-16(15-7-4-5-8-17(15)22-18)9-12-23(19)20(24)21(13-25-3)10-6-11-21/h4-5,7-8,14,19,22H,6,9-13H2,1-3H3
• InChIKey: WFRPICJJXBFWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-isopropyl-2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-isopropyl-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6469927
• LogD (pH = 7.4): 3.6469934
• Log P: 3.6469934
• Molar Refractivity: 99.587 cm^3
• Polarizability: 39.928204 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.68
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4