tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 185203
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)N(C(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N(C(Cc1ccc2c(c1)OCO2)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O5/c1-17(13-19-11-12-21-22(15-19)31-16-30-21)27(5)23(28)20(14-18-9-7-6-8-10-18)26-24(29)32-25(2,3)4/h6-12,15,17,20H,13-14,16H2,1-5H3,(H,26,29)/t17?,20-/m1/s1
• InChIKey: NRHLKCXDZWXUOZ-UUSAFJCLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-2-phenylethyl]carbamate

登记号

• PubChem SID: 164241113
• PubChem CID: 42648537

理论计算性质

• Acid pKa: 13.3324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.263065
• LogD (pH = 7.4): 4.2630644
• Log P: 4.263065
• 摩尔折射率: 121.1582 cm^3
• 极化性: 47.5981 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers, Conformers
• 分类: Derivatives & analogs of Natural Compounds