methyl (2S,4S)-1-[(4-ethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 346471
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c3c(ccc2)cccc3)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H28N2O4/c1-3-32-21-13-11-18(12-14-21)16-28-17-20(15-24(28)26(30)31-2)27-25(29)23-10-6-8-19-7-4-5-9-22(19)23/h4-14,20,24H,3,15-17H2,1-2H3,(H,27,29)/t20-,24-/m0/s1
• InChIKey: ZTTXPJQBGKPBGA-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-ethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-ethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-ethoxybenzyl)-4-(1-naphthoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.470868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3684604
• LogD (pH = 7.4): 3.755295
• Log P: 3.7633288
• 摩尔折射率: 123.4924 cm^3
• 极化性: 49.07991 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5