benzyl (2R)-2-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 184070
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)N[C@@H](C(=O)N)Cc2ccccc2)CCC1
• Canonical SMILES: NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c23-20(26)18(14-16-8-3-1-4-9-16)24-21(27)19-12-7-13-25(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H2,23,26)(H,24,27)/t18-,19-/m1/s1
• InChIKey: OZXJJHBJABVISZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2R)-2-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164239980
• PubChem CID: 40492296

理论计算性质

• Acid pKa: 12.384208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1694298
• LogD (pH = 7.4): 2.169426
• Log P: 2.1694298
• 摩尔折射率: 107.605 cm^3
• 极化性: 41.93413 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds