(2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-2H3)propyl}-2,6-dimethylmorpholine

• ChemBase编号: 168912
• 分子式: C20H33NO
• 平均质量: 303.48212
• 单一同位素质量: 303.25621468
• SMILES: O1[C@@H](CN(C[C@@H]1C)CC(Cc1ccc(cc1)C(C)(C)C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
• InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-^2H₃)propyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-^2H₃)propyl}-2,6-dimethylmorpholine
• 别名: (2R,6S)-rel-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-(methyl-d3)propyl]-2,6-dimethylmorpholine; cis-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-(methyl-d3)propyl]-2,6-dimethyl-morpholine; cis-4-[3-(4-tert-Butylphenyl)-2-(methyl-d3)propyl]-2,6-dimethyl-morpholine; BAS 42100F-d3; Corbel-d3; Forbel 750-d3; Mistral-d3; Fenpropimorph-d3

登记号

• PubChem SID: 162263044
• PubChem CID: 71316734

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2970722
• LogD (pH = 7.4): 4.048294
• Log P: 5.172551
• 摩尔折射率: 95.0063 cm^3
• 极化性: 37.495064 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F249502

Labelled Fenpropimorph (F249500). Systemic fungicide for control of powdery mildew, rust in cereal crops.

参考文献

• Baloch, R.I., et al.: Phytochemistry, 23, 2219 (1984)
• Pommer, E.-H., et al.: Pestic. Sci., 15, 285 (1984)