2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 321647
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccc2c(n1)CCCC2)N1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c1-28-18-24-10-8-21(26-12-14-29-15-13-26)16-20(24)9-11-27(17-24)23-7-6-19-4-2-3-5-22(19)25-23/h6-7,20-21H,2-5,8-18H2,1H3/t20-,21-,24+/m1/s1
• InChIKey: NNGVABSBWHGCRF-LGVFNWMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55544645
• LogD (pH = 7.4): 2.5408478
• Log P: 3.5558982
• Molar Refractivity: 117.6584 cm^3
• Polarizability: 45.39952 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.62
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4