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

• ChemBase编号: 725154
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: n1c(noc1CN1C[C@H]2[C@H](CC1)CCCC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C18H22ClN3O/c19-16-7-3-6-14(10-16)18-20-17(23-21-18)12-22-9-8-13-4-1-2-5-15(13)11-22/h3,6-7,10,13,15H,1-2,4-5,8-9,11-12H2/t13-,15-/m0/s1
• InChIKey: XPRHMSMGSWXMTI-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[3-(3-chlorophenyl)-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): 2.0419402
• LogD (pH = 7.4): 3.8310986
• Log P: 4.665719
• 摩尔折射率: 103.3217 cm^3
• 极化性: 36.061253 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: 4.77
• LOG S: -4.01
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3