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

• ChemBase编号: 619970
• 分子式: C20H22ClFN2O3
• 平均质量: 392.8516832
• 单一同位素质量: 392.13029847
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H22ClFN2O3/c21-17-9-15(22)5-6-19(17)26-12-16-10-18(23-27-16)20(25)24-8-7-13-3-1-2-4-14(13)11-24/h5-6,9-10,13-14H,1-4,7-8,11-12H2/t13-,14-/m0/s1
• InChIKey: OKPNHEPIDTZSIA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-({5-[(2-chloro-4-fluorophenoxy)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): 4.182953
• LogD (pH = 7.4): 4.182953
• Log P: 4.182953
• 摩尔折射率: 100.5363 cm^3
• 极化性: 38.040833 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: 4.23
• LOG S: -5.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4