(1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 770969
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C1([C@@](C(=O)NCCCc2c(F)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCCc1ccccc1F)N(C)C
• InChI: InChI=1S/C21H31FN2O2/c1-20(2)16(18(25)24(4)5)12-13-21(20,3)19(26)23-14-8-10-15-9-6-7-11-17(15)22/h6-7,9,11,16H,8,10,12-14H2,1-5H3,(H,23,26)/t16-,21+/m0/s1
• InChIKey: DGGYSJXGFKFCHN-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[3-(2-fluorophenyl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[3-(2-fluorophenyl)propyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.281849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4689586
• LogD (pH = 7.4): 3.4689608
• Log P: 3.4689608
• 摩尔折射率: 101.529 cm^3
• 极化性: 39.296085 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6