(1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 600278
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C1([C@@](C(=O)NCc2nnc(s2)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-7-12-19-20-13(24-12)10-18-15(23)17(4)9-8-11(16(17,2)3)14(22)21(5)6/h11H,7-10H2,1-6H3,(H,18,23)/t11-,17+/m0/s1
• InChIKey: GDZONUFVTXNTSK-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.230734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2648389
• LogD (pH = 7.4): 1.2648414
• Log P: 1.264842
• 摩尔折射率: 95.6824 cm^3
• 极化性: 36.518898 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: 0.73
• LOG S: -2.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5