(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 809260
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: [C@@H](C(=O)O)(c1cnccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@@H](c1cccnc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H18N2O4/c25-21(26)20(14-6-5-11-23-12-14)24-22(27)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-12,19-20H,13H2,(H,24,27)(H,25,26)/t20-/m0/s1
• InChIKey: MVIRKKKVCROOQJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(pyridin-3-yl)acetic acid
• 别名: (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-PYRIDIN-3-YL-ACETIC ACID

理论计算性质

• Acid pKa: 3.309018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4301631
• LogD (pH = 7.4): -0.06406108
• Log P: 2.1365845
• 摩尔折射率: 102.2842 cm^3
• 极化性: 40.8438 Å^3
• 极化表面积: 88.52 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%