8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate

• ChemBase编号: 107711
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
• InChI: InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
• InChIKey: ZTVIKZXZYLEVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate
• IUPAC传统名: homatropine
• 别名: HOMATROPINE; HOMATROPINE HCl

登记号

• CAS号: 87-00-3
• PubChem SID: 162093969
• PubChem CID: 3623

理论计算性质

• Acid pKa: 11.992152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.757473
• LogD (pH = 7.4): -0.38312137
• Log P: 1.5938674
• 摩尔折射率: 75.8054 cm^3
• 极化性: 30.19051 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05204690

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204688

MP Biomedicals Rare Chemical collection