3-(3-aminoazepan-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 727963
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C(=O)CCN2CC(N)CCCC2)Cc2c(CC1)cccc2
• Canonical SMILES: NC1CCCCN(C1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O/c19-17-7-3-4-10-20(14-17)11-9-18(22)21-12-8-15-5-1-2-6-16(15)13-21/h1-2,5-6,17H,3-4,7-14,19H2
• InChIKey: NTALLDXHUGAHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminoazepan-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(3-aminoazepan-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• Synonyms: 1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4360628
• LogD (pH = 7.4): -1.1846222
• Log P: 1.423086
• Molar Refractivity: 90.0719 cm^3
• Polarizability: 35.237377 Å^3
• Polar Surface Area: 49.57 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: 2.08
• LOG S: -3.17
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3