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

• ChemBase编号: 455291
• 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)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H28N2O4/c1-3-32-24-14-7-5-10-19(24)16-28-17-20(15-23(28)26(30)31-2)27-25(29)22-13-8-11-18-9-4-6-12-21(18)22/h4-14,20,23H,3,15-17H2,1-2H3,(H,27,29)/t20-,23+/m1/s1
• InChIKey: RFQSRGRYNRPRRJ-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-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): 3.4771385
• LogD (pH = 7.4): 3.758257
• Log P: 3.7633288
• 摩尔折射率: 123.4924 cm^3
• 极化性: 49.08016 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: -5.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5