(1R,3S)-3-({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 659249
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: n1c(noc1CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1)Cc1sccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H17N3O4S/c19-14(9-3-4-10(6-9)15(20)21)16-8-13-17-12(18-22-13)7-11-2-1-5-23-11/h1-2,5,9-10H,3-4,6-8H2,(H,16,19)(H,20,21)/t9-,10+/m0/s1
• InChIKey: FIBQCIJPRAYBLL-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[({[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9564552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46767008
• LogD (pH = 7.4): -1.1905684
• Log P: 2.0195897
• 摩尔折射率: 82.9956 cm^3
• 极化性: 31.346731 Å^3
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 6