(4aS,8aR)-2-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 377164
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1COc1ccccc1)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)CN(CC2)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-8-17(9-3-1)23-14-18-20-19(24-21-18)13-22-11-10-15-6-4-5-7-16(15)12-22/h1-3,8-9,15-16H,4-7,10-14H2/t15-,16-/m0/s1
• InChIKey: QOXIHFFSOHRZBW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7078617
• LogD (pH = 7.4): 3.366655
• Log P: 3.7463307
• 摩尔折射率: 93.6923 cm^3
• 极化性: 36.028397 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5