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

• ChemBase编号: 432273
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H26N2O4/c1-26-20-4-2-3-5-21(20)27-13-18-11-19(23-28-18)22(25)24-12-16-7-14-6-15(8-16)10-17(24)9-14/h2-5,11,14-17H,6-10,12-13H2,1H3/t14-,15+,16+,17-
• InChIKey: JLMMZNGLFRXHKC-ZYGGUILKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1517885
• LogD (pH = 7.4): 3.1517885
• Log P: 3.1517885
• 摩尔折射率: 104.4655 cm^3
• 极化性: 40.03595 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4