2,2-diethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 679545
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: C1(C(C1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)(CC)CC
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c1-3-23(4-2)14-20(23)22(27)25-15-18-10-7-12-24-21(18)26-13-11-17-8-5-6-9-19(17)16-26/h5-10,12,20H,3-4,11,13-16H2,1-2H3,(H,25,27)
• InChIKey: KGSLDIKKZBBAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2,2-diethylcyclopropane-1-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,2-diethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7608416
• LogD (pH = 7.4): 4.4013104
• Log P: 4.4230514
• Molar Refractivity: 110.1075 cm^3
• Polarizability: 41.938843 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -5.1
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6