(1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 320305
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H22ClFN2O3/c22-18-8-15(23)1-2-20(18)27-11-17-9-19(24-28-17)21(26)25-10-14-4-12-3-13(5-14)7-16(25)6-12/h1-2,8-9,12-14,16H,3-7,10-11H2/t12-,13+,14+,16-
• InChIKey: CDVWIDRJWYHNOE-NAMSHAPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.056206
• LogD (pH = 7.4): 4.056206
• Log P: 4.056206
• 摩尔折射率: 103.0235 cm^3
• 极化性: 39.1571 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: 3.99
• LOG S: -5.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4