(1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate

• ChemBase编号: 181928
• 分子式: C37H54Cl2N2O5
• 平均质量: 677.74106
• 单一同位素质量: 676.3409782
• SMILES: [C@H]([C@@H](OC(=O)CCCCCCCCCCCCC)c1ccccc1)(NC(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)NC(=O)Cc1ccc(cc1)N(CCCl)CCCl)c1ccccc1
• InChI: InChI=1S/C37H54Cl2N2O5/c1-3-5-6-7-8-9-10-11-12-13-17-20-34(43)46-36(31-18-15-14-16-19-31)35(37(44)45-4-2)40-33(42)29-30-21-23-32(24-22-30)41(27-25-38)28-26-39/h14-16,18-19,21-24,35-36H,3-13,17,20,25-29H2,1-2H3,(H,40,42)/t35-,36+/m1/s1
• InChIKey: RZDVVCUECIKDMX-XDSPJLLDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate
• IUPAC传统名: (1S,2R)-2-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetamido)-3-ethoxy-3-oxo-1-phenylpropyl tetradecanoate

登记号

• PubChem SID: 164237838
• PubChem CID: 16395321

理论计算性质

• Acid pKa: 11.292177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 9.78338
• LogD (pH = 7.4): 9.783398
• Log P: 9.783447
• 摩尔折射率: 187.5118 cm^3
• 极化性: 73.473694 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds