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

• ChemBase编号: 598796
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: n1c(onc1COC)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)COC)N1CCOCC1
• InChI: InChI=1S/C20H34N4O4/c1-25-13-18-21-19(28-22-18)12-23-6-4-16-11-17(24-7-9-27-10-8-24)3-5-20(16,14-23)15-26-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: YFLIBAUGXVKVPZ-HLIPFELVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3115559
• LogD (pH = 7.4): -0.1302625
• Log P: 0.8318834
• 摩尔折射率: 107.5784 cm^3
• 极化性: 41.56408 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.21
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7