2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide

• ChemBase编号: 5901
• 分子式: C21H27ClFNO4S
• 平均质量: 443.9597832
• 单一同位素质量: 443.13333525
• SMILES: c1(c(cc(cc1)F)Cl)OC(C)(C)C(=O)N[C@@H]1[C@H]2C[C@]3(C[C@@H]1C[C@@H](C2)C3)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-
• InChIKey: ULLPKOZNMAWTIP-JGSHYQHOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide
• 别名: 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE

登记号

• PubChem SID: 160969327; 99444748
• PubChem CID: 16040257

理论计算性质

JChem

• Acid pKa: 13.50038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9933364
• LogD (pH = 7.4): 2.993336
• Log P: 2.9933364
• 摩尔折射率: 108.7081 cm^3
• 极化性: 43.48882 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.61
• LOG S: -5.49
• 溶解度: 1.44e-03 g/l

详细说明

DrugBank - DB08277

Drug information: experimental