(3S,4S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 732284
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)c2c(OCC(=C)C)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)11-22-16-8-6-5-7-14(16)18(21)19-9-15(20)17(10-19)23-13(3)4/h5-8,13,15,17,20H,1,9-11H2,2-4H3/t15-,17-/m0/s1
• InChIKey: UUQJCCNCKYLOPF-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0724926
• LogD (pH = 7.4): 2.0724926
• Log P: 2.0724928
• 摩尔折射率: 88.7123 cm^3
• 极化性: 34.443012 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6