methyl (2S,4R)-1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 565400
• 分子式: C17H24ClNO5
• 平均质量: 357.82916
• 单一同位素质量: 357.13430055
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CN2C[C@@H](C[C@H]2C(=O)OC)O)cc(c1OCC)Cl
• InChI: InChI=1S/C17H24ClNO5/c1-4-23-15-7-11(6-13(18)16(15)24-5-2)9-19-10-12(20)8-14(19)17(21)22-3/h6-7,12,14,20H,4-5,8-10H2,1-3H3/t12-,14+/m1/s1
• InChIKey: KXUGKCPTTTYIMM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-(3-chloro-4,5-diethoxybenzyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.88008
• LogD (pH = 7.4): 2.0089765
• Log P: 2.010894
• 摩尔折射率: 91.287 cm^3
• 极化性: 36.070385 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: 2.58
• LOG S: -3.01
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8