(4aS,8aS)-2-[2-(4-methoxyphenoxy)ethyl]-decahydroisoquinoline

• ChemBase ID: 340463
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: N1(C[C@@H]2[C@H](CC1)CCCC2)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCN1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C18H27NO2/c1-20-17-6-8-18(9-7-17)21-13-12-19-11-10-15-4-2-3-5-16(15)14-19/h6-9,15-16H,2-5,10-14H2,1H3/t15-,16+/m0/s1
• InChIKey: USQZELJYEHCPIT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[2-(4-methoxyphenoxy)ethyl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aS)-2-[2-(4-methoxyphenoxy)ethyl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aS*)-2-[2-(4-methoxyphenoxy)ethyl]decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23809007
• LogD (pH = 7.4): 1.5762916
• Log P: 3.6043172
• Molar Refractivity: 85.5655 cm^3
• Polarizability: 33.857056 Å^3
• Polar Surface Area: 21.7 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: 4.92
• LOG S: -2.68
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4