(4S,4aS,8aS)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 571098
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(onc1CCOC)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-26-14-11-19-22-20(27-23-19)15-24-13-12-21(25,16-7-3-2-4-8-16)17-9-5-6-10-18(17)24/h2-4,7-8,17-18,25H,5-6,9-15H2,1H3/t17-,18-,21+/m0/s1
• InChIKey: NXUVODAORVSQRD-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38697377
• LogD (pH = 7.4): 2.0975177
• Log P: 2.572593
• 摩尔折射率: 104.7055 cm^3
• 极化性: 40.270638 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.66
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6