methyl (2S,4R)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 845685
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1cc(Cl)ccc1O)/C)N(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-12(7-13-8-14(19)5-6-17(13)22)10-21-11-15(20(2)3)9-16(21)18(23)24-4/h5-8,15-16,22H,9-11H2,1-4H3/b12-7+/t15-,16+/m1/s1
• InChIKey: VNZHWUUWVFQFMJ-KQWWGNALSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.095765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20520496
• LogD (pH = 7.4): 1.4614387
• Log P: 2.2650208
• 摩尔折射率: 97.1717 cm^3
• 极化性: 37.815273 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6