[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

• ChemBase编号: 207056
• 分子式: C15H25NO5
• 平均质量: 299.3627
• 单一同位素质量: 299.17327291
• SMILES: [C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)([C@@H](O)C)(C(C)C)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O
• InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1
• InChIKey: SFVVQRJOGUKCEG-XTWPYSKKSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• IUPAC传统名: indicine

登记号

• PubChem SID: 164262966
• PubChem CID: 73614

理论计算性质

• Acid pKa: 11.342358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.582356
• LogD (pH = 7.4): -0.8483171
• Log P: -0.291115
• 摩尔折射率: 77.9425 cm^3
• 极化性: 30.860113 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds