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

• ChemBase编号: 460722
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(noc1CN1C[C@H]2[C@H](CC1)CCCC2)c1ccccc1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)CN(CC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-7-15(8-3-1)18-19-17(22-20-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-3,7-8,14,16H,4-6,9-13H2/t14-,16-/m0/s1
• InChIKey: RCTRNDUIGGHENO-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4463253
• LogD (pH = 7.4): 3.236924
• Log P: 4.101531
• 摩尔折射率: 98.5169 cm^3
• 极化性: 34.205368 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.24
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3