tert-butyl 6-benzyl-octahydro(5,5,7,7-2H4)-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

• ChemBase编号: 161451
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CCCC2C1CN(C2)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC2C1CN(C2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-7-10-16-13-20(14-17(16)21)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
• InChIKey: IWDFFHIOVOXFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-benzyl-octahydro(5,5,7,7-^2H₄)-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 6-benzyl-tetrahydro(5,5,7,7-^2H₄)-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
• 别名: Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-d4-1-carboxylic Acid 1,1-Dimethylethyl Ester; 6-Benzyl-1-tert-boc-octahydropyrrolo[3,4-b]pyridine-d4

登记号

• PubChem SID: 162255586
• PubChem CID: 45038247

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1939671
• LogD (pH = 7.4): 1.8938161
• Log P: 3.2319934
• 摩尔折射率: 92.1726 cm^3
• 极化性: 36.237675 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colorless Solid