(2R,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 126392
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C[C@@H]1[C@@H](C2CCN1CC2)OC(=O)C(C1CCCC1)(c1ccccc1)O
• Canonical SMILES: C[C@H]1N2CCC([C@H]1OC(=O)C(c1ccccc1)(C1CCCC1)O)CC2
• InChI: InChI=1S/C21H29NO3/c1-15-19(16-11-13-22(15)14-12-16)25-20(23)21(24,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,24H,5-6,9-14H2,1H3/t15-,19+,21?/m1/s1
• InChIKey: ICYFZPARHUFDKQ-GAKLZJQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: (2R,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• 别名: CAR-301,060

登记号

• PubChem SID: 162220726
• PubChem CID: 44149220
• 维基百科标题: CAR-301,060

理论计算性质

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.535164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6799227
• LogD (pH = 7.4): 2.4257364
• Log P: 3.5796263
• 摩尔折射率: 96.9707 cm^3
• 极化性: 38.668797 Å^3