methyl (2S,4S)-4-(furan-2-amido)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 328413
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-14(2)16-8-6-15(7-9-16)12-23-13-17(11-18(23)21(25)26-3)22-20(24)19-5-4-10-27-19/h4-10,14,17-18H,11-13H2,1-3H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: DKCLSUVHXDAMIV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(furan-2-amido)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(furan-2-amido)-1-[(4-isopropylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(2-furoylamino)-1-(4-isopropylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5315912
• LogD (pH = 7.4): 2.873293
• Log P: 2.879971
• 摩尔折射率: 102.4121 cm^3
• 极化性: 39.53397 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.45
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5