(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-3-yloxy)propyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 677142
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1([C@@](C(=O)NCCCOc2cnccc2)(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)NCCCOc1cccnc1)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2)16(17(24)23(4)5)9-10-20(19,3)18(25)22-12-7-13-26-15-8-6-11-21-14-15/h6,8,11,14,16H,7,9-10,12-13H2,1-5H3,(H,22,25)/t16-,20+/m0/s1
• InChIKey: MUUJLUVKHJVNAE-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-3-yloxy)propyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(pyridin-3-yloxy)propyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[3-(3-pyridinyloxy)propyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.529461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2850329
• LogD (pH = 7.4): 1.3539203
• Log P: 1.3548927
• 摩尔折射率: 100.6047 cm^3
• 极化性: 39.42543 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7