(1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

• ChemBase编号: 119351
• 分子式: C15H27NO4
• 平均质量: 285.37918
• 单一同位素质量: 285.19400835
• SMILES: [C@@](C(=O)OC[C@H]1[C@H]2N(CC1)CCC2)([C@H](O)C)(C(C)C)O
• Canonical SMILES: CC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@H](O)C)O)C
• InChI: InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1
• InChIKey: BWQSLRZZOVFVHJ-OSFYFWSMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• IUPAC传统名: (1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• 别名: (2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate

登记号

• PubChem SID: 162107807
• PubChem CID: 11869576

理论计算性质

• Acid pKa: 11.374013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.560719
• LogD (pH = 7.4): -1.8069154
• Log P: 0.68836254
• 摩尔折射率: 76.0608 cm^3
• 极化性: 30.453804 Å^3
• 极化表面积: 70.0 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: Genuine Natural Compounds