(1R,4S)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 420018
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H20N4O3S/c1-12(2)13(3)5-6-14(12,10(20)21-13)9(19)16-7-4-8-17-18-11(15)22-8/h4-7H2,1-3H3,(H2,15,18)(H,16,19)/t13-,14+/m1/s1
• InChIKey: YHYSFDQXFMSRSY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57634974
• LogD (pH = 7.4): 0.57635343
• Log P: 0.57635355
• 摩尔折射率: 82.0111 cm^3
• 极化性: 31.131361 Å^3
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.6
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 4