methyl 4-{5-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 383325
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(noc1CN1C[C@H]2[C@H](CC1)CCCC2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H25N3O3/c1-25-20(24)16-8-6-15(7-9-16)19-21-18(26-22-19)13-23-11-10-14-4-2-3-5-17(14)12-23/h6-9,14,17H,2-5,10-13H2,1H3/t14-,17-/m0/s1
• InChIKey: BTLHCPAYUDWUFO-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5333416
• LogD (pH = 7.4): 3.3224936
• Log P: 4.157
• 摩尔折射率: 110.5422 cm^3
• 极化性: 38.62073 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.69
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4