(4aR,6R,8aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 818071
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: n1c(onc1CC)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1onc(n1)CC)N1CCOCC1
• InChI: InChI=1S/C20H34N4O3/c1-3-18-21-19(27-22-18)13-23-7-5-16-12-17(24-8-10-26-11-9-24)4-6-20(16,14-23)15-25-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: FXOGXWSBCLMYMG-HLIPFELVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5725493
• LogD (pH = 7.4): 0.69037026
• Log P: 1.7104231
• 摩尔折射率: 105.7519 cm^3
• 极化性: 40.773228 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.68
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6