methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 521826
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O5/c1-13-14(2)18(26-3)8-7-15(13)11-23-12-16(10-17(23)21(25)27-4)22-20(24)19-6-5-9-28-19/h5-9,16-17H,10-12H2,1-4H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: OSEWSACRNZWORN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(furan-2-amido)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(2-furoylamino)-1-(4-methoxy-2,3-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.12038
• LogD (pH = 7.4): 2.4964366
• Log P: 2.5041335
• 摩尔折射率: 104.7669 cm^3
• 极化性: 40.158398 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.79
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5