methyl (2S,4R)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 817843
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OCC(=C)C)OC)O
• InChI: InChI=1S/C18H25NO5/c1-12(2)11-24-17-13(6-5-7-16(17)22-3)9-19-10-14(20)8-15(19)18(21)23-4/h5-7,14-15,20H,1,8-11H2,2-4H3/t14-,15+/m1/s1
• InChIKey: FDJFFEQUGOQIQW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2808255
• LogD (pH = 7.4): 1.6600498
• Log P: 1.6678447
• 摩尔折射率: 90.4297 cm^3
• 极化性: 35.730976 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.47
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8