(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyrazin-2-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 645468
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1([C@@](C(=O)NCCc2nccnc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCc1nccnc1)C
• InChI: InChI=1S/C18H28N4O2/c1-17(2)14(15(23)22(4)5)6-8-18(17,3)16(24)21-9-7-13-12-19-10-11-20-13/h10-12,14H,6-9H2,1-5H3,(H,21,24)/t14-,18+/m0/s1
• InChIKey: ILWXCTCLTHVLHK-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyrazin-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyrazin-2-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(2-pyrazinyl)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.389331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47616288
• LogD (pH = 7.4): 0.47616866
• Log P: 0.47616872
• 摩尔折射率: 91.82 cm^3
• 极化性: 36.01224 Å^3
• 极化表面积: 75.19 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: -0.08
• LOG S: -2.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5