2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thian-4-yl)acetic acid

• ChemBase编号: 813176
• 分子式: C22H23NO4S
• 平均质量: 397.48732
• 单一同位素质量: 397.13477922
• SMILES: C(C(=O)O)(C1CCSCC1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCSCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4S/c24-21(25)20(14-9-11-28-12-10-14)23-22(26)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
• InChIKey: NPKJCPWNBVSWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thian-4-yl)acetic acid
• IUPAC传统名: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(thian-4-yl)acetic acid
• 别名: [(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(TETRAHYDRO-THIOPYRAN-4-YL)-ACETIC ACID

登记号

• CAS号: 443991-25-1

理论计算性质

• Acid pKa: 3.8207448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.319608
• LogD (pH = 7.4): 0.74903727
• Log P: 4.00177
• 摩尔折射率: 109.0996 cm^3
• 极化性: 43.69373 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%