(2R)-2-cyclohexyl-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 595591
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)[C@@H](C2CCCCC2)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C18H25NO4/c1-22-15-9-5-6-10-16(15)23-14-11-19(12-14)18(21)17(20)13-7-3-2-4-8-13/h5-6,9-10,13-14,17,20H,2-4,7-8,11-12H2,1H3/t17-/m1/s1
• InChIKey: TWHNYRAJHVHOJR-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.928293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3006759
• LogD (pH = 7.4): 2.3006744
• Log P: 2.3006759
• 摩尔折射率: 86.1684 cm^3
• 极化性: 34.163742 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5