(1R,2R)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 404357
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3OS2/c1-11-18-19-16(22-11)21-9-5-8-17-15(20)14-10-13(14)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,17,20)/t13-,14+/m0/s1
• InChIKey: YXFWASYLPYNXDR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3624852
• LogD (pH = 7.4): 2.3624876
• Log P: 2.3624876
• 摩尔折射率: 92.4131 cm^3
• 极化性: 35.054104 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7