(1R,2R,4R)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 525015
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1nc(sc1CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C13H17N3OS/c1-8-15-16-12(18-8)4-5-14-13(17)11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-7H2,1H3,(H,14,17)/t9-,10+,11-/m1/s1
• InChIKey: FEZIVCVJFZAOLV-OUAUKWLOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.980229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5434718
• LogD (pH = 7.4): 0.543475
• Log P: 0.54347503
• 摩尔折射率: 72.7863 cm^3
• 极化性: 26.957787 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.69
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4