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

• ChemBase编号: 828856
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(noc1COC)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: COCc1onc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-25-14-19-21-18(22-26-19)13-23-12-11-20(24,15-7-3-2-4-8-15)16-9-5-6-10-17(16)23/h2-4,7-8,16-17,24H,5-6,9-14H2,1H3/t16-,17-,20+/m0/s1
• InChIKey: RSIPFDVXSWPLKB-ABSDTBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0398173
• LogD (pH = 7.4): 2.2795992
• Log P: 2.3818126
• 摩尔折射率: 100.0061 cm^3
• 极化性: 38.50774 Å^3
• 极化表面积: 71.62 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: 1
• Log P: 1.89
• LOG S: -2.41
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5