benzyl (2S,3aS,7aS)-1-(2-{[(tert-butoxy)carbonyl]amino}(2H4)propanoyl)-octahydro-1H-indole-2-carboxylate

• ChemBase编号: 162463
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: O(C(=O)NC(C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)OCc1ccccc1)C)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)N1[C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H34N2O5/c1-16(25-23(29)31-24(2,3)4)21(27)26-19-13-9-8-12-18(19)14-20(26)22(28)30-15-17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3,(H,25,29)/t16?,18-,19-,20-/m0/s1
• InChIKey: ZPJOTIGLPUVGAO-DMSDIXQISA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3aS,7aS)-1-(2-{[(tert-butoxy)carbonyl]amino}(^2H₄)propanoyl)-octahydro-1H-indole-2-carboxylate
• IUPAC传统名: benzyl (2S,3aS,7aS)-1-{2-[(tert-butoxycarbonyl)amino](^2H₄)propanoyl}-octahydroindole-2-carboxylate
• 别名: N-(N-tert-Boc-alanoyl)-L-(2S,3aS,7aS)-octahydro-indole-2-carboxylic Acid-d4 Benzyl Ester

登记号

• PubChem SID: 162256598
• PubChem CID: 71314132

理论计算性质

• Acid pKa: 13.544096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.804813
• LogD (pH = 7.4): 3.8048127
• Log P: 3.804813
• 摩尔折射率: 115.9517 cm^3
• 极化性: 45.91024 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol,
• 外观: Brown Oil