(2S,4R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(triphenylmethyl)sulfanyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 83507
• 分子式: C39H33NO4S
• 平均质量: 611.74862
• 单一同位素质量: 611.21302954
• SMILES: N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)OCC1c2ccccc2c2c1cccc2)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H33NO4S/c41-37(42)36-24-30(25-40(36)38(43)44-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35)45-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,30,35-36H,24-26H2,(H,41,42)/t30-,36+/m1/s1
• InChIKey: CHBJBMXEGJSHBN-GERKYKROSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(triphenylmethyl)sulfanyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(triphenylmethyl)sulfanyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(Tritylthio)pyrrolidine-2-carboxylic acid, N-FMOC protected

登记号

• MDL号: MFCD08457840
• PubChem SID: 162070625
• PubChem CID: 45024445

理论计算性质

• Acid pKa: 3.8301892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.79951
• LogD (pH = 7.4): 5.224295
• Log P: 8.472553
• 摩尔折射率: 179.5877 cm^3
• 极化性: 70.695564 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant