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

• ChemBase编号: 180986
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)CC(C)C)N(C(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(C(Cc1ccc2c(c1)OCO2)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H34N2O5/c1-14(2)10-17(23-21(26)29-22(4,5)6)20(25)24(7)15(3)11-16-8-9-18-19(12-16)28-13-27-18/h8-9,12,14-15,17H,10-11,13H2,1-7H3,(H,23,26)/t15?,17-/m1/s1
• InChIKey: GCXGNFYGXVEKQB-OMOCHNIRSA-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}-3-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-3-methylbutyl]carbamate

登记号

• PubChem SID: 164236896
• PubChem CID: 16395099

理论计算性质

• Acid pKa: 13.408357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8608487
• LogD (pH = 7.4): 3.8608482
• Log P: 3.8608487
• 摩尔折射率: 110.2128 cm^3
• 极化性: 43.54228 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds