(4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-decahydroisoquinoline

• ChemBase编号: 406387
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H22F2N2O3/c21-16-6-3-7-17(22)19(16)26-12-15-10-18(23-27-15)20(25)24-9-8-13-4-1-2-5-14(13)11-24/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2/t13-,14-/m0/s1
• InChIKey: LCLQCLHYYOPUJR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7216103
• LogD (pH = 7.4): 3.7216103
• Log P: 3.7216103
• 摩尔折射率: 95.9479 cm^3
• 极化性: 35.843227 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4