methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 842614
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)c1ccccc1C#N)N(C)C
• InChI: InChI=1S/C20H23N3O3/c1-22(2)15-10-18(20(24)25-3)23(12-15)13-16-8-9-19(26-16)17-7-5-4-6-14(17)11-21/h4-9,15,18H,10,12-13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: HDTPYSUDJKINJH-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-{[5-(2-cyanophenyl)-2-furyl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88786465
• LogD (pH = 7.4): 0.78969973
• Log P: 2.200892
• 摩尔折射率: 98.9116 cm^3
• 极化性: 39.642105 Å^3
• 极化表面积: 69.71 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.57
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 6