methyl (2S,4R)-4-(dimethylamino)-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 492297
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)C/C=C/c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)C/C=C/c1ccccc1)N(C)C
• InChI: InChI=1S/C18H24N2O3/c1-19(2)15-12-16(18(22)23-3)20(13-15)17(21)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3/b10-7+/t15-,16+/m1/s1
• InChIKey: KDDIIWBSRUYPEJ-ZHANPKHBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9244107
• LogD (pH = 7.4): 0.8488621
• Log P: 1.6639993
• 摩尔折射率: 90.4845 cm^3
• 极化性: 35.02898 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6