(1R,5S)-6-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 837692
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H21ClN2O4/c1-24-18-8-13(20)5-6-17(18)25-11-15-9-16(21-26-15)19(23)22-10-12-3-2-4-14(22)7-12/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3/t12-,14+/m1/s1
• InChIKey: RSMMFESIRCIKHU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.200952
• LogD (pH = 7.4): 3.200952
• Log P: 3.200952
• 摩尔折射率: 97.3743 cm^3
• 极化性: 37.16217 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: 2.82
• LOG S: -4.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4