(4aR,6R,8aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 347781
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c12c(CN3C[C@]4([C@@H](C[C@H](N5CCOCC5)CC4)CC3)COC)cccc1non2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cccc2c1non2)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-27-16-22-7-5-19(26-9-11-28-12-10-26)13-18(22)6-8-25(15-22)14-17-3-2-4-20-21(17)24-29-23-20/h2-4,18-19H,5-16H2,1H3/t18-,19-,22+/m1/s1
• InChIKey: IRMKBPBRSNBVBM-KNKQGSTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 1.53
• LOG S: -2.42

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.5782802
• LogD (pH = 7.4): -0.4152601
• Log P: 2.0363185
• Molar Refractivity: 112.6343 cm^3
• Polarizability: 44.68382 Å^3
• Polar Surface Area: 63.86 Å^2